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PUBCHEM-ZINC06815917

 MMsINC code: MMs03866453
Type: Neutral
Formula: C16H20N2O
SMILES:   Oc1c2ncccc2c(cc1)CNC1CCCCC1
InChI:   InChI=1/C16H20N2O/c19-15-9-8-12(14-7-4-10-17-16(14)15)11-18-13-5-2-1-3-6-13/h4,7-10,13,18-19H,1-3,5-6,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.82311  SlogP: 3.6291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669106  Sterimol/B1: 2.47033  Sterimol/B2: 3.21278  Sterimol/B3: 3.3447
  Sterimol/B4: 7.27737  Sterimol/L: 14.7185 
 
 Surface and Volume Properties
  Accessible surface: 499.968  Positive charged surface: 359.297  Negative charged surface: 135.949  Volume: 262.75
  Hydrophobic surface: 415.146  Hydrophilic surface: 84.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03866454
PUBCHEM-ZINC06815917