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COMGENEX-ZINC04370838

 MMsINC code: MMs01133021
Type: Neutral
Formula: C23H37N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCCC1
InChI:   InChI=1/C23H37N3O2/c1-5-8-11-18(7-3)22(27)25-19-12-13-21(26-14-9-10-15-26)20(16-19)23(28)24-17(4)6-2/h12-13,16-18H,5-11,14-15H2,1-4H3,(H,24,28)(H,25,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.568 g/mol  logS: -5.54086  SlogP: 4.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741882  Sterimol/B1: 2.98434  Sterimol/B2: 5.69786  Sterimol/B3: 6.12977
  Sterimol/B4: 6.99371  Sterimol/L: 18.4599 
 
 Surface and Volume Properties
  Accessible surface: 741.582  Positive charged surface: 553.814  Negative charged surface: 187.768  Volume: 414.625
  Hydrophobic surface: 591.448  Hydrophilic surface: 150.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.