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CHEMDIV-ZINC03046142

 MMsINC code: MMs00907759
Type: Neutral
Formula: C23H24N2O2
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H24N2O2/c1-15-9-10-17(12-16(15)2)22-13-20(19-7-3-4-8-21(19)25-22)23(26)24-14-18-6-5-11-27-18/h3-4,7-10,12-13,18H,5-6,11,14H2,1-2H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -6.15759  SlogP: 4.42744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240892  Sterimol/B1: 2.28753  Sterimol/B2: 2.97133  Sterimol/B3: 3.65662
  Sterimol/B4: 11.7991  Sterimol/L: 16.8152 
 
 Surface and Volume Properties
  Accessible surface: 650.607  Positive charged surface: 414.799  Negative charged surface: 225.766  Volume: 361.875
  Hydrophobic surface: 592.533  Hydrophilic surface: 58.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.