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PUBCHEM-ZINC04374914

 MMsINC code: MMs03117517
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(CCN(CC(=O)N(Cc1n(ccc1)C)C1CC1)C(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C23H32N4O3/c1-4-18-7-9-19(10-8-18)24-23(29)26(14-15-30-3)17-22(28)27(20-11-12-20)16-21-6-5-13-25(21)2/h5-10,13,20H,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)=91.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.33099  SlogP: 3.88457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127754  Sterimol/B1: 2.86644  Sterimol/B2: 4.24334  Sterimol/B3: 6.44321
  Sterimol/B4: 8.75973  Sterimol/L: 19.6496 
 
 Surface and Volume Properties
  Accessible surface: 732.038  Positive charged surface: 527.544  Negative charged surface: 204.494  Volume: 422.875
  Hydrophobic surface: 601.268  Hydrophilic surface: 130.77
 
 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.