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NCID-ZINC04983259

 MMsINC code: MMs02423645
Type: Neutral
Formula: C23H22N2O2
SMILES:   O1CCC(C(c2c3c([nH]c2C)cccc3)c2c3c([nH]c2C)cccc3)C1=O
InChI:   InChI=1/C23H22N2O2/c1-13-20(15-7-3-5-9-18(15)24-13)22(17-11-12-27-23(17)26)21-14(2)25-19-10-6-4-8-16(19)21/h3-10,17,22,24-25H,11-12H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -4.78421  SlogP: 4.96104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24905  Sterimol/B1: 2.55374  Sterimol/B2: 2.56254  Sterimol/B3: 6.3095
  Sterimol/B4: 8.70779  Sterimol/L: 15.2479 
 
 Surface and Volume Properties
  Accessible surface: 570.447  Positive charged surface: 355.082  Negative charged surface: 214.828  Volume: 349.75
  Hydrophobic surface: 471.08  Hydrophilic surface: 99.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.