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PUBCHEM-ZINC00542159

 MMsINC code: MMs02701149
Type: Neutral
Formula: C18H21N3O3
SMILES:   O1CCCC1CCNc1nc2CC(CC(=O)c2cn1)c1occc1
InChI:   InChI=1/C18H21N3O3/c22-16-10-12(17-4-2-8-24-17)9-15-14(16)11-20-18(21-15)19-6-5-13-3-1-7-23-13/h2,4,8,11-13H,1,3,5-7,9-10H2,(H,19,20,21)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.56185  SlogP: 2.96327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313192  Sterimol/B1: 2.097  Sterimol/B2: 3.1197  Sterimol/B3: 3.68622
  Sterimol/B4: 6.87638  Sterimol/L: 19.7543 
 
 Surface and Volume Properties
  Accessible surface: 606.016  Positive charged surface: 435.182  Negative charged surface: 170.833  Volume: 311.875
  Hydrophobic surface: 496.741  Hydrophilic surface: 109.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.