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IBS-ZINC05563025

 MMsINC code: MMs01956379
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(C(N1CCCCC1C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C19H26N2O/c1-12-8-9-16-17(11-12)20-14(3)18(16)19(22)15(4)21-10-6-5-7-13(21)2/h8-9,11,13,15,20H,5-7,10H2,1-4H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.07346  SlogP: 4.23034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610665  Sterimol/B1: 3.2849  Sterimol/B2: 3.37082  Sterimol/B3: 3.62992
  Sterimol/B4: 6.26225  Sterimol/L: 15.9563 
 
 Surface and Volume Properties
  Accessible surface: 537.923  Positive charged surface: 359.487  Negative charged surface: 173.992  Volume: 314.25
  Hydrophobic surface: 463.973  Hydrophilic surface: 73.95
 
 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


MMs01956380
IBS-ZINC05563025