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PUBCHEM-ZINC00876155

 MMsINC code: MMs02740801
Type: Neutral
Formula: C25H22N4O2
SMILES:   O1CCCC1CNC(=O)\C(=C\c1c2c(n(c1)Cc1ccccc1C#N)cccc2)\C#N
InChI:   InChI=1/C25H22N4O2/c26-13-18-6-1-2-7-19(18)16-29-17-21(23-9-3-4-10-24(23)29)12-20(14-27)25(30)28-15-22-8-5-11-31-22/h1-4,6-7,9-10,12,17,22H,5,8,11,15-16H2,(H,28,30)/b20-12+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.42155  SlogP: 4.02987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398709  Sterimol/B1: 2.82908  Sterimol/B2: 3.5118  Sterimol/B3: 4.86047
  Sterimol/B4: 8.74131  Sterimol/L: 19.0569 
 
 Surface and Volume Properties
  Accessible surface: 699.204  Positive charged surface: 418.103  Negative charged surface: 275.529  Volume: 401.125
  Hydrophobic surface: 540.246  Hydrophilic surface: 158.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.