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NCID-ZINC05733564

 MMsINC code: MMs02492142
Type: Neutral
Formula: C23H22N2O2
SMILES:   O=C1N(C(=O)C2C1CC(c1c2[nH]c2c1cccc2)C(C)C)c1ccccc1
InChI:   InChI=1/C23H22N2O2/c1-13(2)16-12-17-20(21-19(16)15-10-6-7-11-18(15)24-21)23(27)25(22(17)26)14-8-4-3-5-9-14/h3-11,13,16-17,20,24H,12H2,1-2H3/t16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.329 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: 0.161429  Sterimol/B1: 3.64498  Sterimol/B2: 3.77412  Sterimol/B3: 4.78015
  Sterimol/B4: 7.6896  Sterimol/L: 14.5938 
 
 Surface and Volume Properties
  Accessible surface: 577.892  Positive charged surface: 338.143  Negative charged surface: 236.748  Volume: 347.125
  Hydrophobic surface: 477.255  Hydrophilic surface: 100.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.