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PUBCHEM-ZINC03695237

 MMsINC code: MMs03045633
Type: Ionized
Formula: C21H30ClN4+
SMILES:   Clc1cc(C)c(-n2nc(c3CCCCNc23)C2CCC[NH+](C2)CC)cc1
InChI:   InChI=1/C21H29ClN4/c1-3-25-12-6-7-16(14-25)20-18-8-4-5-11-23-21(18)26(24-20)19-10-9-17(22)13-15(19)2/h9-10,13,16,23H,3-8,11-12,14H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.952 g/mol  logS: -3.94428  SlogP: 3.36449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111362  Sterimol/B1: 2.47173  Sterimol/B2: 5.4582  Sterimol/B3: 6.30892
  Sterimol/B4: 7.07392  Sterimol/L: 15.5543 
 
 Surface and Volume Properties
  Accessible surface: 644.203  Positive charged surface: 451.476  Negative charged surface: 192.727  Volume: 380.625
  Hydrophobic surface: 582.674  Hydrophilic surface: 61.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03045632
PUBCHEM-ZINC03695237