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NCID-ZINC01734720

 MMsINC code: MMs02357005
Type: Neutral
Formula: C15H16N2O
SMILES:   O=C1CC2N(CC1)CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C15H16N2O/c18-10-5-7-17-8-6-12-11-3-1-2-4-13(11)16-15(12)14(17)9-10/h1-4,14,16H,5-9H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.306 g/mol  logS: -2.12705  SlogP: 2.52547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485622  Sterimol/B1: 2.87931  Sterimol/B2: 3.3498  Sterimol/B3: 3.78807
  Sterimol/B4: 4.91336  Sterimol/L: 13.7313 
 
 Surface and Volume Properties
  Accessible surface: 445.657  Positive charged surface: 296.387  Negative charged surface: 143.427  Volume: 236
  Hydrophobic surface: 379.09  Hydrophilic surface: 66.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02357006
NCID-ZINC01734720