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IBS-ZINC04088496

 MMsINC code: MMs01879899
Type: Neutral
Formula: C20H29NO2
SMILES:   o1cccc1C(CCC(C)C)CCNCc1ccc(OC)cc1
InChI:   InChI=1/C20H29NO2/c1-16(2)6-9-18(20-5-4-14-23-20)12-13-21-15-17-7-10-19(22-3)11-8-17/h4-5,7-8,10-11,14,16,18,21H,6,9,12-13,15H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -5.22112  SlogP: 5.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654573  Sterimol/B1: 2.04627  Sterimol/B2: 2.81744  Sterimol/B3: 5.60412
  Sterimol/B4: 7.2194  Sterimol/L: 20.076 
 
 Surface and Volume Properties
  Accessible surface: 650.204  Positive charged surface: 462.354  Negative charged surface: 187.85  Volume: 344.375
  Hydrophobic surface: 574.438  Hydrophilic surface: 75.766
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01879900
IBS-ZINC04088496