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PUBCHEM-ZINC05721536

 MMsINC code: MMs03359153
Type: Ionized
Formula: C23H29ClN3O2+
SMILES:   Clc1ccc(N2CC[NH+](CC2)CC(O)c2c3cc(OC)ccc3n(C)c2C)cc1
InChI:   InChI=1/C23H28ClN3O2/c1-16-23(20-14-19(29-3)8-9-21(20)25(16)2)22(28)15-26-10-12-27(13-11-26)18-6-4-17(24)5-7-18/h4-9,14,22,28H,10-13,15H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -4.18196  SlogP: 3.04192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312779  Sterimol/B1: 2.0282  Sterimol/B2: 3.29219  Sterimol/B3: 3.67998
  Sterimol/B4: 10.5727  Sterimol/L: 20.1664 
 
 Surface and Volume Properties
  Accessible surface: 710.294  Positive charged surface: 489.923  Negative charged surface: 216.471  Volume: 410.875
  Hydrophobic surface: 637.531  Hydrophilic surface: 72.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03359152
PUBCHEM-ZINC05721536