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COMGENEX-ZINC04491313

MMsINC code: MMs01142144

Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(N(CCCC)CCC(=O)N1CCC(CC1)Cc1ccccc1)c1ncc(nc1)C
InChI:   InChI=1/C25H34N4O2/c1-3-4-13-29(25(31)23-19-26-20(2)18-27-23)16-12-24(30)28-14-10-22(11-15-28)17-21-8-6-5-7-9-21/h5-9,18-19,22H,3-4,10-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -3.13928  SlogP: 3.89869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118292  Sterimol/B1: 2.50716  Sterimol/B2: 4.45089  Sterimol/B3: 5.25363
  Sterimol/B4: 11.9746  Sterimol/L: 18.8407 
 
 Surface and Volume Properties
  Accessible surface: 759.024  Positive charged surface: 552.602  Negative charged surface: 206.421  Volume: 437.5
  Hydrophobic surface: 665.95  Hydrophilic surface: 93.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.