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ASINEX-ZINC04850062

 MMsINC code: MMs00381022
Type: Ionized
Formula: C20H33N6O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(C(C)C)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C20H32N6O/c1-15(2)18(19-21-22-23-26(19)20(3,4)5)25-13-11-24(12-14-25)16-7-9-17(27-6)10-8-16/h7-10,15,18H,11-14H2,1-6H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.525 g/mol  logS: -2.5417  SlogP: 1.9459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937523  Sterimol/B1: 2.38432  Sterimol/B2: 2.87761  Sterimol/B3: 5.76513
  Sterimol/B4: 8.82025  Sterimol/L: 17.8315 
 
 Surface and Volume Properties
  Accessible surface: 647.161  Positive charged surface: 451.758  Negative charged surface: 162.501  Volume: 392.125
  Hydrophobic surface: 525.237  Hydrophilic surface: 121.924
 
 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:


MMs00381021
ASINEX-ZINC04850062