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ASINEX-ZINC04856384

 MMsINC code: MMs00385132
Type: Ionized
Formula: C24H33N6O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CC(C)C)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C24H32N6O/c1-19(2)17-23(24-25-26-27-30(24)18-20-7-5-4-6-8-20)29-15-13-28(14-16-29)21-9-11-22(31-3)12-10-21/h4-12,19,23H,13-18H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -4.15664  SlogP: 2.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113535  Sterimol/B1: 3.61377  Sterimol/B2: 4.2283  Sterimol/B3: 6.33515
  Sterimol/B4: 7.3357  Sterimol/L: 20.2626 
 
 Surface and Volume Properties
  Accessible surface: 707.176  Positive charged surface: 489.429  Negative charged surface: 187.993  Volume: 436.125
  Hydrophobic surface: 602.303  Hydrophilic surface: 104.873
 
 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:


MMs00385131
ASINEX-ZINC04856384