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IBS-ZINC04088496

 MMsINC code: MMs01879900
Type: Ionized
Formula: C20H30NO2+
SMILES:   o1cccc1C(CCC(C)C)CC[NH2+]Cc1ccc(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/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.465 g/mol  logS: -5.19673  SlogP: 4.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642385  Sterimol/B1: 2.28179  Sterimol/B2: 2.33419  Sterimol/B3: 5.62627
  Sterimol/B4: 8.01087  Sterimol/L: 20.1129 
 
 Surface and Volume Properties
  Accessible surface: 658.279  Positive charged surface: 484.45  Negative charged surface: 173.828  Volume: 351.875
  Hydrophobic surface: 578.487  Hydrophilic surface: 79.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01879899
IBS-ZINC04088496