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ASINEX-ZINC04850054

 MMsINC code: MMs00381005
Type: Neutral
Formula: C20H32ClN6+
SMILES:   Clc1cc(N2CC[NH+](CC2)C(C(C)C)c2nnnn2C(C)(C)C)c(cc1)C
InChI:   InChI=1/C20H31ClN6/c1-14(2)18(19-22-23-24-27(19)20(4,5)6)26-11-9-25(10-12-26)17-13-16(21)8-7-15(17)3/h7-8,13-14,18H,9-12H2,1-6H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.971 g/mol  logS: -3.38608  SlogP: 2.89912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146919  Sterimol/B1: 2.74037  Sterimol/B2: 4.20928  Sterimol/B3: 6.49643
  Sterimol/B4: 7.06922  Sterimol/L: 16.1269 
 
 Surface and Volume Properties
  Accessible surface: 637.002  Positive charged surface: 378.17  Negative charged surface: 227.436  Volume: 401.375
  Hydrophobic surface: 524.764  Hydrophilic surface: 112.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00381006
ASINEX-ZINC04850054