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ASINEX-ZINC04850371

 MMsINC code: MMs00381716
Type: Ionized
Formula: C24H33N6O+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)C(c1ccccc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C24H32N6O/c1-5-24(2,3)30-23(25-26-27-30)22(19-11-7-6-8-12-19)29-17-15-28(16-18-29)20-13-9-10-14-21(20)31-4/h6-14,22H,5,15-18H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -3.78062  SlogP: 2.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901781  Sterimol/B1: 3.83607  Sterimol/B2: 4.02011  Sterimol/B3: 5.35402
  Sterimol/B4: 7.48205  Sterimol/L: 19.176 
 
 Surface and Volume Properties
  Accessible surface: 700.727  Positive charged surface: 478.551  Negative charged surface: 188.528  Volume: 439.875
  Hydrophobic surface: 609.164  Hydrophilic surface: 91.563
 
 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:


MMs00381715
ASINEX-ZINC04850371