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IBS-ZINC00131441

 MMsINC code: MMs01730445
Type: Neutral
Formula: C18H24N2O
SMILES:   O(CC(C)C)c1cc2c3CCCC4NCCn(c34)c2cc1
InChI:   InChI=1/C18H24N2O/c1-12(2)11-21-13-6-7-17-15(10-13)14-4-3-5-16-18(14)20(17)9-8-19-16/h6-7,10,12,16,19H,3-5,8-9,11H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.97959  SlogP: 4.01857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316798  Sterimol/B1: 2.43522  Sterimol/B2: 3.58037  Sterimol/B3: 3.96585
  Sterimol/B4: 6.11974  Sterimol/L: 16.1912 
 
 Surface and Volume Properties
  Accessible surface: 548.897  Positive charged surface: 420.692  Negative charged surface: 121.986  Volume: 295.875
  Hydrophobic surface: 474.914  Hydrophilic surface: 73.983
 
 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


MMs01730446
IBS-ZINC00131441