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COMGENEX-ZINC04211823

 MMsINC code: MMs01130707
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(NCCc1ccccc1)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N(C)C
InChI:   InChI=1/C27H31N3O2/c1-4-23(21-13-9-6-10-14-21)27(32)29-22-15-16-25(30(2)3)24(19-22)26(31)28-18-17-20-11-7-5-8-12-20/h5-16,19,23H,4,17-18H2,1-3H3,(H,28,31)(H,29,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.03624  SlogP: 4.85737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906875  Sterimol/B1: 2.20997  Sterimol/B2: 3.94542  Sterimol/B3: 7.5089
  Sterimol/B4: 8.99771  Sterimol/L: 19.7757 
 
 Surface and Volume Properties
  Accessible surface: 789.581  Positive charged surface: 534.786  Negative charged surface: 254.795  Volume: 443.875
  Hydrophobic surface: 708.789  Hydrophilic surface: 80.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.