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ENAMINE-ZINC05688261

 MMsINC code: MMs01633089
Type: Neutral
Formula: C22H29ClN3O3+
SMILES:   Clc1ccc(OCC[NH+](CC(=O)N2CCN(CC2)c2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C22H28ClN3O3/c1-24(15-16-29-21-7-3-18(23)4-8-21)17-22(27)26-13-11-25(12-14-26)19-5-9-20(28-2)10-6-19/h3-10H,11-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -4.0306  SlogP: 1.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280191  Sterimol/B1: 2.27187  Sterimol/B2: 2.56976  Sterimol/B3: 4.85384
  Sterimol/B4: 8.10002  Sterimol/L: 23.6968 
 
 Surface and Volume Properties
  Accessible surface: 737.835  Positive charged surface: 521.568  Negative charged surface: 216.267  Volume: 415.75
  Hydrophobic surface: 665.538  Hydrophilic surface: 72.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01633090
ENAMINE-ZINC05688261