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PUBCHEM-ZINC04775436

 MMsINC code: MMs03169591
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)NCCCC)cc1)NCCCC
InChI:   InChI=1/C23H32N4O2/c1-3-5-15-24-22(28)26-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)27-23(29)25-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H2,24,26,28)(H2,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -5.67628  SlogP: 5.12057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262159  Sterimol/B1: 2.52261  Sterimol/B2: 4.18474  Sterimol/B3: 4.35397
  Sterimol/B4: 7.42978  Sterimol/L: 27.6401 
 
 Surface and Volume Properties
  Accessible surface: 781.656  Positive charged surface: 561.682  Negative charged surface: 219.974  Volume: 409.625
  Hydrophobic surface: 602.855  Hydrophilic surface: 178.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.