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COMGENEX-ZINC06676081

 MMsINC code: MMs01178442
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(C(=O)C1CC1CN(C(=O)c1cc2c([nH]cc2)cc1)CCc1ccccc1)CC
InChI:   InChI=1/C24H26N2O3/c1-2-29-24(28)21-15-20(21)16-26(13-11-17-6-4-3-5-7-17)23(27)19-8-9-22-18(14-19)10-12-25-22/h3-10,12,14,20-21,25H,2,11,13,15-16H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.46309  SlogP: 4.05197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552061  Sterimol/B1: 2.93192  Sterimol/B2: 4.15993  Sterimol/B3: 6.11172
  Sterimol/B4: 6.28512  Sterimol/L: 19.5206 
 
 Surface and Volume Properties
  Accessible surface: 687.567  Positive charged surface: 417.509  Negative charged surface: 266.867  Volume: 393
  Hydrophobic surface: 527.761  Hydrophilic surface: 159.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.