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CHEMDIV-ZINC04731335

 MMsINC code: MMs00945434
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C1N2C(C3CC(C4N(C3)CCC4)C2)=CC=C1
InChI:   InChI=1/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2/t10-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.66568  SlogP: 1.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248659  Sterimol/B1: 2.8416  Sterimol/B2: 3.47508  Sterimol/B3: 5.01478
  Sterimol/B4: 5.10133  Sterimol/L: 12.0143 
 
 Surface and Volume Properties
  Accessible surface: 421.339  Positive charged surface: 310.021  Negative charged surface: 111.318  Volume: 227.75
  Hydrophobic surface: 383.439  Hydrophilic surface: 37.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00945435
CHEMDIV-ZINC04731335