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ENAMINE-ZINC05255184

 MMsINC code: MMs01602030
Type: Neutral
Formula: C22H29N5O
SMILES:   O=C(NC1C2CC3CC1CC(C2)C3)Cn1nc(nn1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H29N5O/c1-13(2)16-3-5-17(6-4-16)22-24-26-27(25-22)12-20(28)23-21-18-8-14-7-15(10-18)11-19(21)9-14/h3-6,13-15,18-19,21H,7-12H2,1-2H3,(H,23,28)/t14-,15+,18-,19+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -6.2931  SlogP: 3.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459354  Sterimol/B1: 2.72147  Sterimol/B2: 3.571  Sterimol/B3: 5.03431
  Sterimol/B4: 5.96632  Sterimol/L: 19.7171 
 
 Surface and Volume Properties
  Accessible surface: 671.025  Positive charged surface: 458.883  Negative charged surface: 212.142  Volume: 376.875
  Hydrophobic surface: 537.948  Hydrophilic surface: 133.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.