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TIMTEC-ZINC00042896

 MMsINC code: MMs03945027
Type: Neutral
Formula: C14H18N2O
SMILES:   OC1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2O/c17-12-5-7-16(8-6-12)10-11-9-15-14-4-2-1-3-13(11)14/h1-4,9,12,15,17H,5-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.89607  SlogP: 2.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155121  Sterimol/B1: 2.55522  Sterimol/B2: 3.3325  Sterimol/B3: 4.04835
  Sterimol/B4: 6.39846  Sterimol/L: 13.1098 
 
 Surface and Volume Properties
  Accessible surface: 459.074  Positive charged surface: 320.771  Negative charged surface: 134.123  Volume: 237
  Hydrophobic surface: 360.056  Hydrophilic surface: 99.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03945028
TIMTEC-ZINC00042896