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CHEMBRIDGE-ZINC03877172

 MMsINC code: MMs00755477
Type: Neutral
Formula: C17H20N2O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/NCCC=1CCCCC=1
InChI:   InChI=1/C17H20N2O/c20-17-15(14-8-4-5-9-16(14)19-17)12-18-11-10-13-6-2-1-3-7-13/h4-6,8-9,12,18H,1-3,7,10-11H2,(H,19,20)/b15-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.72582  SlogP: 3.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394491  Sterimol/B1: 2.52215  Sterimol/B2: 3.3915  Sterimol/B3: 3.54104
  Sterimol/B4: 6.45303  Sterimol/L: 17.6996 
 
 Surface and Volume Properties
  Accessible surface: 541.135  Positive charged surface: 361.648  Negative charged surface: 179.487  Volume: 278.25
  Hydrophobic surface: 443.651  Hydrophilic surface: 97.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00755478
CHEMBRIDGE-ZINC03877172