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PUBCHEM-ZINC00890599

 MMsINC code: MMs02741533
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C(N1CCCC1)Cn1cc(c2c1cccc2)\C=C(\C(=O)NC1CC1)/C#N
InChI:   InChI=1/C21H22N4O2/c22-12-15(21(27)23-17-7-8-17)11-16-13-25(19-6-2-1-5-18(16)19)14-20(26)24-9-3-4-10-24/h1-2,5-6,11,13,17H,3-4,7-10,14H2,(H,23,27)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -3.77904  SlogP: 2.71568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402542  Sterimol/B1: 2.513  Sterimol/B2: 3.08322  Sterimol/B3: 3.66312
  Sterimol/B4: 10.1481  Sterimol/L: 17.9106 
 
 Surface and Volume Properties
  Accessible surface: 656.393  Positive charged surface: 409.247  Negative charged surface: 242.08  Volume: 358.75
  Hydrophobic surface: 486.681  Hydrophilic surface: 169.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.