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AURORAFEINCHEMIE-ZINC03881762

 MMsINC code: MMs00457589
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCN)C2)=CC=C1
InChI:   InChI=1/C14H19N3O2/c15-5-4-13(18)16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-3,10-11H,4-9,15H2/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -0.85527  SlogP: 0.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317002  Sterimol/B1: 2.43594  Sterimol/B2: 3.28075  Sterimol/B3: 4.97873
  Sterimol/B4: 7.63913  Sterimol/L: 11.8285 
 
 Surface and Volume Properties
  Accessible surface: 454.098  Positive charged surface: 338.402  Negative charged surface: 115.695  Volume: 251.25
  Hydrophobic surface: 328.76  Hydrophilic surface: 125.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00457590
AURORAFEINCHEMIE-ZINC03881762