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COMGENEX-ZINC00732530

 MMsINC code: MMs01125319
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N(C(=O)Cc1ccccc1)CC)C
InChI:   InChI=1/C27H27N3O2/c1-3-29(25(31)18-21-12-6-4-7-13-21)20(2)26-28-24-17-11-10-16-23(24)27(32)30(26)19-22-14-8-5-9-15-22/h4-17,20H,3,18-19H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.40373  SlogP: 5.11867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224039  Sterimol/B1: 2.14827  Sterimol/B2: 3.69541  Sterimol/B3: 7.61093
  Sterimol/B4: 9.51385  Sterimol/L: 16.3365 
 
 Surface and Volume Properties
  Accessible surface: 695.025  Positive charged surface: 408.944  Negative charged surface: 286.081  Volume: 428.25
  Hydrophobic surface: 614.69  Hydrophilic surface: 80.335
 
 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.