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CHEMDIV-ZINC06795473

 MMsINC code: MMs01025112
Type: Neutral
Formula: C24H24N2O3
SMILES:   o1cccc1CCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C24H24N2O3/c1-17-9-10-20-21(15-25-12-11-19-8-5-13-29-19)23(24(27)28)26(22(20)14-17)16-18-6-3-2-4-7-18/h2-10,13-14,25H,11-12,15-16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.25437  SlogP: 5.15429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472906  Sterimol/B1: 2.41463  Sterimol/B2: 3.35597  Sterimol/B3: 3.87678
  Sterimol/B4: 10.2469  Sterimol/L: 18.7833 
 
 Surface and Volume Properties
  Accessible surface: 681.442  Positive charged surface: 405.883  Negative charged surface: 271.634  Volume: 387.5
  Hydrophobic surface: 573.321  Hydrophilic surface: 108.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.