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IBS-ZINC06760423

 MMsINC code: MMs01970962
Type: Ionized
Formula: C20H30NO3+
SMILES:   o1cccc1C(C(C)C)CC[NH2+]CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H29NO3/c1-15(2)17(18-6-5-13-24-18)10-12-21-11-9-16-7-8-19(22-3)20(14-16)23-4/h5-8,13-15,17,21H,9-12H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.464 g/mol  logS: -4.27814  SlogP: 3.23257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603394  Sterimol/B1: 3.63927  Sterimol/B2: 4.42724  Sterimol/B3: 4.45732
  Sterimol/B4: 6.1415  Sterimol/L: 19.2809 
 
 Surface and Volume Properties
  Accessible surface: 670.708  Positive charged surface: 517.567  Negative charged surface: 153.141  Volume: 362.375
  Hydrophobic surface: 586.975  Hydrophilic surface: 83.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01970961
IBS-ZINC06760423