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COMGENEX-ZINC00743253

 MMsINC code: MMs01126825
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N(C(=Nc2c1cccc2)C(N(C(=O)Cc1ccccc1)C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C27H27N3O2/c1-18-14-15-22(16-19(18)2)30-26(28-24-13-9-8-12-23(24)27(30)32)20(3)29(4)25(31)17-21-10-6-5-7-11-21/h5-16,20H,17H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.08032  SlogP: 5.08341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184196  Sterimol/B1: 2.43592  Sterimol/B2: 4.17977  Sterimol/B3: 5.19859
  Sterimol/B4: 9.59753  Sterimol/L: 17.0789 
 
 Surface and Volume Properties
  Accessible surface: 691.662  Positive charged surface: 433.712  Negative charged surface: 257.95  Volume: 429.625
  Hydrophobic surface: 633.049  Hydrophilic surface: 58.613
 
 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.