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CHEMDIV-ZINC02120395

 MMsINC code: MMs00870892
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.653 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: 0.412456  Sterimol/B1: 3.05432  Sterimol/B2: 3.85966  Sterimol/B3: 4.75793
  Sterimol/B4: 5.13321  Sterimol/L: 11.2508 
 
 Surface and Volume Properties
  Accessible surface: 413.34  Positive charged surface: 306.997  Negative charged surface: 106.343  Volume: 230.25
  Hydrophobic surface: 378.146  Hydrophilic surface: 35.194
 
 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


MMs00870893
CHEMDIV-ZINC02120395