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COMGENEX-ZINC06708471

 MMsINC code: MMs01190080
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1n(c2c(c1)cccc2)C)CCN1CCNC1=O
InChI:   InChI=1/C24H26N4O3/c1-26-20(15-17-4-2-3-5-21(17)26)16-28(12-11-27-10-9-25-24(27)30)23(29)19-6-7-22-18(14-19)8-13-31-22/h2-7,14-15H,8-13,16H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -3.82064  SlogP: 3.40637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994039  Sterimol/B1: 2.10582  Sterimol/B2: 6.058  Sterimol/B3: 6.06596
  Sterimol/B4: 8.20865  Sterimol/L: 16.9358 
 
 Surface and Volume Properties
  Accessible surface: 686.429  Positive charged surface: 482.774  Negative charged surface: 198.835  Volume: 405
  Hydrophobic surface: 564.621  Hydrophilic surface: 121.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.