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NCID-ZINC01649743

 MMsINC code: MMs02289660
Type: Neutral
Formula: C17H21N3O2
SMILES:   O=C/1NC(=N\C\1=C/c1ccc(cc1)C)N1CC(CCC1)CO
InChI:   InChI=1/C17H21N3O2/c1-12-4-6-13(7-5-12)9-15-16(22)19-17(18-15)20-8-2-3-14(10-20)11-21/h4-7,9,14,21H,2-3,8,10-11H2,1H3,(H,18,19,22)/b15-9-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=42.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -3.36862  SlogP: 1.52602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334453  Sterimol/B1: 2.90336  Sterimol/B2: 3.10451  Sterimol/B3: 3.36937
  Sterimol/B4: 8.90466  Sterimol/L: 14.6898 
 
 Surface and Volume Properties
  Accessible surface: 553.99  Positive charged surface: 376.006  Negative charged surface: 177.984  Volume: 297.375
  Hydrophobic surface: 409.201  Hydrophilic surface: 144.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.