logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03784373

 MMsINC code: MMs03076056
Type: Neutral
Formula: C25H35N3O
SMILES:   O=C(NC1CCCCC1)C1CC2C(N(C1)C)Cc1c3c2cccc3n(c1)C(C)C
InChI:   InChI=1/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21-,23-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=74.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.575 g/mol  logS: -3.96536  SlogP: 4.72657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047245  Sterimol/B1: 3.03002  Sterimol/B2: 4.81325  Sterimol/B3: 5.29909
  Sterimol/B4: 5.92179  Sterimol/L: 20.6213 
 
 Surface and Volume Properties
  Accessible surface: 692.543  Positive charged surface: 522.782  Negative charged surface: 165.598  Volume: 412.625
  Hydrophobic surface: 607.24  Hydrophilic surface: 85.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03076057
PUBCHEM-ZINC03784373