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ASINEX-ZINC01348518

 MMsINC code: MMs00242355
Type: Ionized
Formula: C24H33N6O+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C([NH+]1CCN(CC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C24H32N6O/c1-19(2)17-23(29-15-13-28(14-16-29)21-7-5-4-6-8-21)24-25-26-27-30(24)18-20-9-11-22(31-3)12-10-20/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)=115.256 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: 0.177807  Sterimol/B1: 3.51177  Sterimol/B2: 3.75644  Sterimol/B3: 7.28416
  Sterimol/B4: 7.53575  Sterimol/L: 18.5166 
 
 Surface and Volume Properties
  Accessible surface: 717.453  Positive charged surface: 487.187  Negative charged surface: 200.501  Volume: 436.625
  Hydrophobic surface: 615.069  Hydrophilic surface: 102.384
 
 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:


MMs00242354
ASINEX-ZINC01348518