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COMGENEX-ZINC04439622

 MMsINC code: MMs01139408
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(N(C(=O)CCC)CCCCC)C
InChI:   InChI=1/C27H35N3O2/c1-6-8-11-17-29(25(31)12-7-2)21(5)26-28-23-14-10-9-13-22(23)27(32)30(26)24-16-15-19(3)18-20(24)4/h9-10,13-16,18,21H,6-8,11-12,17H2,1-5H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -7.22127  SlogP: 6.20124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198424  Sterimol/B1: 4.04088  Sterimol/B2: 5.37696  Sterimol/B3: 6.22858
  Sterimol/B4: 7.48229  Sterimol/L: 17.8758 
 
 Surface and Volume Properties
  Accessible surface: 731.966  Positive charged surface: 489.04  Negative charged surface: 242.926  Volume: 453.125
  Hydrophobic surface: 631.9  Hydrophilic surface: 100.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.