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NCID-ZINC05882613

 MMsINC code: MMs02508997
Type: Neutral
Formula: C23H22N2O2
SMILES:   O=C1N(C(=O)C2C1C(CC)C(c1c2[nH]c2c1cccc2)C)c1ccccc1
InChI:   InChI=1/C23H22N2O2/c1-3-15-13(2)18-16-11-7-8-12-17(16)24-21(18)20-19(15)22(26)25(23(20)27)14-9-5-4-6-10-14/h4-13,15,19-20,24H,3H2,1-2H3/t13-,15+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -5.85166  SlogP: 4.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413179  Sterimol/B1: 2.21643  Sterimol/B2: 3.03227  Sterimol/B3: 3.35513
  Sterimol/B4: 10.1605  Sterimol/L: 16.8509 
 
 Surface and Volume Properties
  Accessible surface: 576.081  Positive charged surface: 330.973  Negative charged surface: 239.981  Volume: 345
  Hydrophobic surface: 474.635  Hydrophilic surface: 101.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.