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LOPAC-ZINC00000385

 MMsINC code: MMs02125262
Type: Neutral
Formula: C14H16N2O2
SMILES:   O1c2c(OCC1Cc1nccn1CC)cccc2
InChI:   InChI=1/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.12111  SlogP: 2.55187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175756  Sterimol/B1: 2.29063  Sterimol/B2: 3.42645  Sterimol/B3: 5.80903
  Sterimol/B4: 6.4714  Sterimol/L: 12.7288 
 
 Surface and Volume Properties
  Accessible surface: 463.245  Positive charged surface: 328.492  Negative charged surface: 134.753  Volume: 243.375
  Hydrophobic surface: 399.334  Hydrophilic surface: 63.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.