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CHEMDIV-ZINC04961390

 MMsINC code: MMs00974429
Type: Neutral
Formula: C17H22N2O
SMILES:   O1CCN(CC1)C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C17H22N2O/c1-12-5-6-15-14(11-12)13-3-2-4-16(17(13)18-15)19-7-9-20-10-8-19/h5-6,11,16,18H,2-4,7-10H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.05196  SlogP: 3.28139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848957  Sterimol/B1: 3.50814  Sterimol/B2: 3.84349  Sterimol/B3: 4.23149
  Sterimol/B4: 5.60911  Sterimol/L: 15.2252 
 
 Surface and Volume Properties
  Accessible surface: 502.658  Positive charged surface: 382.842  Negative charged surface: 115.607  Volume: 277.75
  Hydrophobic surface: 468.074  Hydrophilic surface: 34.584
 
 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


MMs00974430
CHEMDIV-ZINC04961390