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ENAMINE-ZINC03214380

 MMsINC code: MMs01308872
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C1NC(C2C3(N1)NC(=O)NC(C3CCC2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N4O2/c27-20-23-18(14-8-3-1-4-9-14)16-12-7-13-17-19(15-10-5-2-6-11-15)24-21(28)26-22(16,17)25-20/h1-6,8-11,16-19H,7,12-13H2,(H2,23,25,27)(H2,24,26,28)/t16-,17+,18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.72782  SlogP: 3.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160432  Sterimol/B1: 2.46135  Sterimol/B2: 3.7174  Sterimol/B3: 4.80033
  Sterimol/B4: 7.4801  Sterimol/L: 14.9064 
 
 Surface and Volume Properties
  Accessible surface: 568.478  Positive charged surface: 351.183  Negative charged surface: 217.295  Volume: 354.5
  Hydrophobic surface: 440.59  Hydrophilic surface: 127.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.