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PUBCHEM-ZINC06225599

 MMsINC code: MMs03620617
Type: Neutral
Formula: C19H23N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cccnc1)c1ncc(cc1)CC
InChI:   InChI=1/C19H23N3O2/c1-2-14-8-9-16(21-12-14)18(15-6-5-10-20-13-15)22-11-4-3-7-17(22)19(23)24/h5-6,8-10,12-13,17-18H,2-4,7,11H2,1H3,(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)=108.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.08655  SlogP: 3.16297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174531  Sterimol/B1: 2.95733  Sterimol/B2: 5.10813  Sterimol/B3: 5.37269
  Sterimol/B4: 6.59191  Sterimol/L: 14.0863 
 
 Surface and Volume Properties
  Accessible surface: 562.979  Positive charged surface: 414.63  Negative charged surface: 148.349  Volume: 322.5
  Hydrophobic surface: 459.012  Hydrophilic surface: 103.967
 
 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.