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ENAMINE-ZINC06905984

 MMsINC code: MMs01712275
Type: Neutral
Formula: C23H30ClN2O3+
SMILES:   Clc1ccc(OC(C(=O)NCC([NH+]2CCCC2)c2ccc(OC)cc2)(C)C)cc1
InChI:   InChI=1/C23H29ClN2O3/c1-23(2,29-20-12-8-18(24)9-13-20)22(27)25-16-21(26-14-4-5-15-26)17-6-10-19(28-3)11-7-17/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.957 g/mol  logS: -5.2407  SlogP: 3.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170029  Sterimol/B1: 3.21568  Sterimol/B2: 5.56377  Sterimol/B3: 7.18365
  Sterimol/B4: 7.78797  Sterimol/L: 17.4924 
 
 Surface and Volume Properties
  Accessible surface: 716.056  Positive charged surface: 477.131  Negative charged surface: 238.925  Volume: 418.625
  Hydrophobic surface: 634.426  Hydrophilic surface: 81.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01712276
ENAMINE-ZINC06905984