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PUBCHEM-ZINC06026871

 MMsINC code: MMs03501782
Type: Neutral
Formula: C19H23N3O2
SMILES:   OC(=O)C1N(CCC1)C(Cc1ncccc1)c1ncc(cc1)CC
InChI:   InChI=1/C19H23N3O2/c1-2-14-8-9-16(21-13-14)18(12-15-6-3-4-10-20-15)22-11-5-7-17(22)19(23)24/h3-4,6,8-10,13,17-18H,2,5,7,11-12H2,1H3,(H,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.09917  SlogP: 2.96724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177559  Sterimol/B1: 2.50206  Sterimol/B2: 2.58414  Sterimol/B3: 6.02232
  Sterimol/B4: 6.87615  Sterimol/L: 16.0218 
 
 Surface and Volume Properties
  Accessible surface: 555.955  Positive charged surface: 401.792  Negative charged surface: 154.163  Volume: 321.25
  Hydrophobic surface: 466.259  Hydrophilic surface: 89.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.