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CHEMDIV-ZINC06819370

 MMsINC code: MMs01042922
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC(CC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O2/c1-4-14(2)25-22(27)20-16-10-5-6-11-17(16)23(28)26(3)21(20)18-13-24-19-12-8-7-9-15(18)19/h5-14,20-21,24H,4H2,1-3H3,(H,25,27)/t14-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.57001  SlogP: 4.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244521  Sterimol/B1: 4.44317  Sterimol/B2: 5.60501  Sterimol/B3: 5.85962
  Sterimol/B4: 6.10734  Sterimol/L: 15.0493 
 
 Surface and Volume Properties
  Accessible surface: 626.318  Positive charged surface: 403.046  Negative charged surface: 219.349  Volume: 374.75
  Hydrophobic surface: 505.672  Hydrophilic surface: 120.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.