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ASINEX-ZINC04435023

 MMsINC code: MMs00335657
Type: Ionized
Formula: C20H34ClN3O2+2
SMILES:   Clc1cc(C[NH+]2CCC(CC2)C(=O)NCC(C[NH+](C)C)(C)C)c(O)cc1
InChI:   InChI=1/C20H32ClN3O2/c1-20(2,14-23(3)4)13-22-19(26)15-7-9-24(10-8-15)12-16-11-17(21)5-6-18(16)25/h5-6,11,15,25H,7-10,12-14H2,1-4H3,(H,22,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.964 g/mol  logS: -2.56452  SlogP: 0.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080883  Sterimol/B1: 3.57703  Sterimol/B2: 3.79849  Sterimol/B3: 4.67931
  Sterimol/B4: 6.09304  Sterimol/L: 19.6893 
 
 Surface and Volume Properties
  Accessible surface: 671.992  Positive charged surface: 495.078  Negative charged surface: 176.914  Volume: 395.375
  Hydrophobic surface: 520.564  Hydrophilic surface: 151.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00335656
ASINEX-ZINC04435023