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ASINEX-ZINC00104340

MMsINC code: MMs00075674

Type: Ionized
Formula: C18H24N3O+
SMILES:   O=C(Nc1cc(nc2c1cccc2)C)C[NH+]1CCCCCC1
InChI:   InChI=1/C18H23N3O/c1-14-12-17(15-8-4-5-9-16(15)19-14)20-18(22)13-21-10-6-2-3-7-11-21/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,19,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.31832  SlogP: 1.94062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508801  Sterimol/B1: 1.969  Sterimol/B2: 2.88636  Sterimol/B3: 4.39524
  Sterimol/B4: 8.80001  Sterimol/L: 16.5882 
 
 Surface and Volume Properties
  Accessible surface: 569.785  Positive charged surface: 407.973  Negative charged surface: 156.895  Volume: 310.75
  Hydrophobic surface: 510.353  Hydrophilic surface: 59.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00075673
ASINEX-ZINC00104340