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PUBCHEM-ZINC04711217

 MMsINC code: MMs03162017
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(CCN(CC(=O)N(Cc1n(ccc1)C)C1CC1)C(=O)Nc1ccccc1CC)C
InChI:   InChI=1/C23H32N4O3/c1-4-18-8-5-6-10-21(18)24-23(29)26(14-15-30-3)17-22(28)27(19-11-12-19)16-20-9-7-13-25(20)2/h5-10,13,19H,4,11-12,14-17H2,1-3H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.01754  SlogP: 3.88457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16614  Sterimol/B1: 3.16915  Sterimol/B2: 6.12464  Sterimol/B3: 6.29676
  Sterimol/B4: 7.31412  Sterimol/L: 17.4798 
 
 Surface and Volume Properties
  Accessible surface: 712.262  Positive charged surface: 502.9  Negative charged surface: 209.363  Volume: 421.375
  Hydrophobic surface: 587.336  Hydrophilic surface: 124.926
 
 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.