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CHEMDIV-ZINC03648907

 MMsINC code: MMs00913877
Type: Neutral
Formula: C18H26N2O2
SMILES:   OC(CNCCO)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C18H26N2O2/c1-13-6-7-18-16(10-13)15-4-2-3-5-17(15)20(18)12-14(22)11-19-8-9-21/h6-7,10,14,19,21-22H,2-5,8-9,11-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.49338  SlogP: 2.03766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695354  Sterimol/B1: 2.44145  Sterimol/B2: 3.02958  Sterimol/B3: 4.09115
  Sterimol/B4: 9.75133  Sterimol/L: 15.7013 
 
 Surface and Volume Properties
  Accessible surface: 584.425  Positive charged surface: 442.195  Negative charged surface: 136.601  Volume: 314.75
  Hydrophobic surface: 487.127  Hydrophilic surface: 97.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00913878
CHEMDIV-ZINC03648907