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PHARMEK-ZINC01754112

MMsINC code: MMs02621656

Type: Neutral
Formula: C25H26N4O3
SMILES:   o1cccc1CNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC1CCCCC1)\C#N
InChI:   InChI=1/C25H26N4O3/c26-14-18(25(31)28-20-7-2-1-3-8-20)13-19-16-29(23-11-5-4-10-22(19)23)17-24(30)27-15-21-9-6-12-32-21/h4-6,9-13,16,20H,1-3,7-8,15,17H2,(H,27,30)(H,28,31)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -5.77088  SlogP: 4.43938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868181  Sterimol/B1: 2.5286  Sterimol/B2: 2.7682  Sterimol/B3: 6.74943
  Sterimol/B4: 11.8051  Sterimol/L: 18.2493 
 
 Surface and Volume Properties
  Accessible surface: 756.403  Positive charged surface: 460.811  Negative charged surface: 291.787  Volume: 420.5
  Hydrophobic surface: 595.848  Hydrophilic surface: 160.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.