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ENAMINE-ZINC06788212

 MMsINC code: MMs01698030
Type: Neutral
Formula: C17H20N2O
SMILES:   O=C(NC1CCCCC1C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C17H20N2O/c1-12-6-2-4-8-14(12)19-17(20)16-11-10-13-7-3-5-9-15(13)18-16/h3,5,7,9-12,14H,2,4,6,8H2,1H3,(H,19,20)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.94538  SlogP: 3.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12486  Sterimol/B1: 2.1181  Sterimol/B2: 4.12155  Sterimol/B3: 5.28392
  Sterimol/B4: 6.77136  Sterimol/L: 14.3108 
 
 Surface and Volume Properties
  Accessible surface: 514.39  Positive charged surface: 329.948  Negative charged surface: 178.799  Volume: 277.25
  Hydrophobic surface: 447.846  Hydrophilic surface: 66.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.