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CHEMDIV-ZINC06795698

 MMsINC code: MMs01025178
Type: Neutral
Formula: C25H26N2O3
SMILES:   o1cccc1CCNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C25H26N2O3/c1-17-5-8-19(9-6-17)16-27-23-14-18(2)7-10-21(23)22(24(27)25(28)29)15-26-12-11-20-4-3-13-30-20/h3-10,13-14,26H,11-12,15-16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.72829  SlogP: 5.46271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567422  Sterimol/B1: 2.15173  Sterimol/B2: 2.81616  Sterimol/B3: 5.70682
  Sterimol/B4: 9.50171  Sterimol/L: 19.8959 
 
 Surface and Volume Properties
  Accessible surface: 713.981  Positive charged surface: 429.51  Negative charged surface: 279.338  Volume: 403.625
  Hydrophobic surface: 605.111  Hydrophilic surface: 108.87
 
 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.