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ENAMINE-ZINC05938296

 MMsINC code: MMs01647333
Type: Neutral
Formula: C23H30ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OC(C)C)C(=O)NC1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H29ClN2O3/c1-16(2)29-22-20(24)13-18(14-21(22)28-3)23(27)25-19-9-11-26(12-10-19)15-17-7-5-4-6-8-17/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.957 g/mol  logS: -5.21426  SlogP: 3.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518879  Sterimol/B1: 2.69284  Sterimol/B2: 3.81207  Sterimol/B3: 4.85803
  Sterimol/B4: 7.41371  Sterimol/L: 20.8557 
 
 Surface and Volume Properties
  Accessible surface: 729.815  Positive charged surface: 495.641  Negative charged surface: 234.174  Volume: 414.125
  Hydrophobic surface: 628.06  Hydrophilic surface: 101.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01647334
ENAMINE-ZINC05938296