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PUBCHEM-ZINC03690895

 MMsINC code: MMs03043923
Type: Ionized
Formula: C21H30ClN4+
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2[NH+](CCCC2)CC)ccc1C
InChI:   InChI=1/C21H29ClN4/c1-3-25-13-7-5-9-19(25)20-17-8-4-6-12-23-21(17)26(24-20)16-11-10-15(2)18(22)14-16/h10-11,14,19,23H,3-9,12-13H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.952 g/mol  logS: -4.21002  SlogP: 3.80759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140129  Sterimol/B1: 2.2549  Sterimol/B2: 2.49616  Sterimol/B3: 6.11715
  Sterimol/B4: 10.2674  Sterimol/L: 15.1263 
 
 Surface and Volume Properties
  Accessible surface: 643.169  Positive charged surface: 453.875  Negative charged surface: 189.294  Volume: 381.75
  Hydrophobic surface: 591.525  Hydrophilic surface: 51.644
 
 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:


MMs03043922
PUBCHEM-ZINC03690895