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PUBCHEM-ZINC03624319

 MMsINC code: MMs03025343
Type: Ionized
Formula: C23H23ClN3+
SMILES:   Clc1cc2c(N(c3c(N=C2c2ccccc2)cccc3)CC[NH+](C)C)cc1
InChI:   InChI=1/C23H22ClN3/c1-26(2)14-15-27-21-13-12-18(24)16-19(21)23(17-8-4-3-5-9-17)25-20-10-6-7-11-22(20)27/h3-13,16H,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.911 g/mol  logS: -6.08988  SlogP: 4.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.49449  Sterimol/B1: 2.28363  Sterimol/B2: 2.42786  Sterimol/B3: 8.8056
  Sterimol/B4: 9.47633  Sterimol/L: 12.5081 
 
 Surface and Volume Properties
  Accessible surface: 651.291  Positive charged surface: 396.963  Negative charged surface: 254.328  Volume: 381
  Hydrophobic surface: 588.665  Hydrophilic surface: 62.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03025342
PUBCHEM-ZINC03624319