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IBS-ZINC03999366

 MMsINC code: MMs01873679
Type: Neutral
Formula: C18H24N2O
SMILES:   OC1CN(C2CCCc3c2n(C1)c1c3cc(cc1)C)CC
InChI:   InChI=1/C18H24N2O/c1-3-19-10-13(21)11-20-16-8-7-12(2)9-15(16)14-5-4-6-17(19)18(14)20/h7-9,13,17,21H,3-6,10-11H2,1-2H3/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.928  SlogP: 3.38539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117347  Sterimol/B1: 2.34887  Sterimol/B2: 4.24535  Sterimol/B3: 5.73724
  Sterimol/B4: 5.87575  Sterimol/L: 14.535 
 
 Surface and Volume Properties
  Accessible surface: 509.984  Positive charged surface: 378.076  Negative charged surface: 125.393  Volume: 291.875
  Hydrophobic surface: 452.051  Hydrophilic surface: 57.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01873680
IBS-ZINC03999366