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AURORAFEINCHEMIE-ZINC04047047

 MMsINC code: MMs00464726
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C(N)C(CC)C)C2)=CC=C1
InChI:   InChI=1/C17H25N3O2/c1-3-11(2)16(18)17(22)19-8-12-7-13(10-19)14-5-4-6-15(21)20(14)9-12/h4-6,11-13,16H,3,7-10,18H2,1-2H3/t11-,12+,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.21932  SlogP: 1.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174285  Sterimol/B1: 3.93535  Sterimol/B2: 4.11913  Sterimol/B3: 4.7904
  Sterimol/B4: 4.9806  Sterimol/L: 13.7973 
 
 Surface and Volume Properties
  Accessible surface: 505.096  Positive charged surface: 349.909  Negative charged surface: 155.187  Volume: 300.25
  Hydrophobic surface: 371.246  Hydrophilic surface: 133.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00464727
AURORAFEINCHEMIE-ZINC04047047