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


PUBCHEM-ZINC06260694

 MMsINC code: MMs03645017
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CCCCC1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H27N3O2/c1-16-9-7-8-14-28(16)25(30)22-18-11-3-4-12-19(18)24(29)27(2)23(22)20-15-26-21-13-6-5-10-17(20)21/h3-6,10-13,15-16,22-23,26H,7-9,14H2,1-2H3/t16-,22-,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)=127.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.68919  SlogP: 4.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379325  Sterimol/B1: 3.5326  Sterimol/B2: 5.3075  Sterimol/B3: 6.39777
  Sterimol/B4: 7.17728  Sterimol/L: 13.1147 
 
 Surface and Volume Properties
  Accessible surface: 608.42  Positive charged surface: 409.715  Negative charged surface: 196.483  Volume: 393.375
  Hydrophobic surface: 525.182  Hydrophilic surface: 83.238
 
 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: no related molecules available.