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CHEMDIV-ZINC01459822

 MMsINC code: MMs00866230
Type: Neutral
Formula: C23H23N3O2
SMILES:   O(C)c1ccc(cc1)CCNc1nc2CC(CC(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C23H23N3O2/c1-28-19-9-7-16(8-10-19)11-12-24-23-25-15-20-21(26-23)13-18(14-22(20)27)17-5-3-2-4-6-17/h2-10,15,18H,11-14H2,1H3,(H,24,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.79324  SlogP: 4.05244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364647  Sterimol/B1: 3.38574  Sterimol/B2: 4.3782  Sterimol/B3: 4.58462
  Sterimol/B4: 4.73852  Sterimol/L: 22.8749 
 
 Surface and Volume Properties
  Accessible surface: 680.156  Positive charged surface: 465.079  Negative charged surface: 215.077  Volume: 371.5
  Hydrophobic surface: 576.213  Hydrophilic surface: 103.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.