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CHEMDIV-ZINC05083466

 MMsINC code: MMs00988526
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NC(CCc2ccccc2)C)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O2/c1-16-8-11-21-20(12-16)23-19(15-28-21)13-24-26(23)14-22(27)25-17(2)9-10-18-6-4-3-5-7-18/h3-8,11-13,17H,9-10,14-15H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.28773  SlogP: 4.42119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698479  Sterimol/B1: 2.90124  Sterimol/B2: 3.61345  Sterimol/B3: 4.00395
  Sterimol/B4: 8.89905  Sterimol/L: 17.6052 
 
 Surface and Volume Properties
  Accessible surface: 652.258  Positive charged surface: 428.368  Negative charged surface: 223.89  Volume: 378.875
  Hydrophobic surface: 555.273  Hydrophilic surface: 96.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.