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


CHEMDIV-ZINC04881887

 MMsINC code: MMs00960485
Type: Neutral
Formula: C25H28N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N(C)C1CCCCC1
InChI:   InChI=1/C25H28N2O2/c1-26(18-10-3-2-4-11-18)25(29)22-20-13-7-8-14-21(20)24(28)27-16-15-17-9-5-6-12-19(17)23(22)27/h5-9,12-14,18,22-23H,2-4,10-11,15-16H2,1H3/t22-,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)=211.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -4.97294  SlogP: 4.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113661  Sterimol/B1: 2.3141  Sterimol/B2: 5.17537  Sterimol/B3: 5.54295
  Sterimol/B4: 7.47745  Sterimol/L: 14.5658 
 
 Surface and Volume Properties
  Accessible surface: 584.367  Positive charged surface: 396.64  Negative charged surface: 187.727  Volume: 380
  Hydrophobic surface: 539.305  Hydrophilic surface: 45.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.