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IBS-ZINC01321635

 MMsINC code: MMs01767196
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)=76.1647 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: 0.11093  Sterimol/B1: 2.35077  Sterimol/B2: 4.96036  Sterimol/B3: 5.42159
  Sterimol/B4: 5.53045  Sterimol/L: 14.6589 
 
 Surface and Volume Properties
  Accessible surface: 513.158  Positive charged surface: 366.731  Negative charged surface: 141.052  Volume: 291.625
  Hydrophobic surface: 436.934  Hydrophilic surface: 76.224
 
 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


MMs01767197
IBS-ZINC01321635