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ASINEX-ZINC04849835

 MMsINC code: MMs00380501
Type: Ionized
Formula: C21H32ClN6+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)C(C(C)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C21H31ClN6/c1-16(2)20(21-23-24-25-28(21)19-5-3-4-6-19)27-13-11-26(12-14-27)15-17-7-9-18(22)10-8-17/h7-10,16,19-20H,3-6,11-15H2,1-2H3/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=77.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.982 g/mol  logS: -3.14394  SlogP: 2.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904094  Sterimol/B1: 3.37415  Sterimol/B2: 3.43214  Sterimol/B3: 5.9406
  Sterimol/B4: 7.76118  Sterimol/L: 19.3605 
 
 Surface and Volume Properties
  Accessible surface: 682.441  Positive charged surface: 439.228  Negative charged surface: 211.014  Volume: 407.875
  Hydrophobic surface: 609.706  Hydrophilic surface: 72.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00380499
ASINEX-ZINC04849835