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CHEMDIV-ZINC05083225

 MMsINC code: MMs00988515
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CCC)c2ccccc2C)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O2/c1-4-11-25(20-8-6-5-7-17(20)3)22(27)14-26-23-18(13-24-26)15-28-21-10-9-16(2)12-19(21)23/h5-10,12-13H,4,11,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.3367  SlogP: 5.03534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266009  Sterimol/B1: 2.29762  Sterimol/B2: 3.72014  Sterimol/B3: 7.61404
  Sterimol/B4: 7.98404  Sterimol/L: 14.1989 
 
 Surface and Volume Properties
  Accessible surface: 609.852  Positive charged surface: 396.193  Negative charged surface: 213.659  Volume: 376.125
  Hydrophobic surface: 520.935  Hydrophilic surface: 88.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.