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COMGENEX-ZINC04191055

 MMsINC code: MMs01130382
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(NCCC)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N(C)C
InChI:   InChI=1/C26H29N3O2/c1-4-17-27-25(30)22-18-21(15-16-23(22)29(2)3)28-26(31)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,18,24H,4,17H2,1-3H3,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.66132  SlogP: 4.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722509  Sterimol/B1: 2.83223  Sterimol/B2: 3.75897  Sterimol/B3: 4.10865
  Sterimol/B4: 10.1638  Sterimol/L: 17.7719 
 
 Surface and Volume Properties
  Accessible surface: 753.832  Positive charged surface: 517.969  Negative charged surface: 235.864  Volume: 425.25
  Hydrophobic surface: 671.125  Hydrophilic surface: 82.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.