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CHEMDIV-ZINC02928523

 MMsINC code: MMs00893127
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C(=O)c1cc(n(CC(=O)N2CCCc3c2cccc3)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H26N2O3/c1-3-30-25(29)21-16-23(20-10-5-4-6-11-20)27(18(21)2)17-24(28)26-15-9-13-19-12-7-8-14-22(19)26/h4-8,10-12,14,16H,3,9,13,15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.4157  SlogP: 4.88599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132451  Sterimol/B1: 3.52638  Sterimol/B2: 4.52443  Sterimol/B3: 5.43516
  Sterimol/B4: 8.57373  Sterimol/L: 18.1998 
 
 Surface and Volume Properties
  Accessible surface: 688.843  Positive charged surface: 436.267  Negative charged surface: 252.575  Volume: 401
  Hydrophobic surface: 614.374  Hydrophilic surface: 74.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.