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ASINEX-ZINC04092858

 MMsINC code: MMs00302703
Type: Ionized
Formula: C24H33N6O+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N6O/c1-18-13-15-29(16-14-18)23(20-7-9-21(10-8-20)28(2)3)24-25-26-27-30(24)17-19-5-11-22(31-4)12-6-19/h5-12,18,23H,13-17H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -3.69131  SlogP: 2.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122914  Sterimol/B1: 3.66149  Sterimol/B2: 3.93417  Sterimol/B3: 4.41979
  Sterimol/B4: 7.99819  Sterimol/L: 17.0645 
 
 Surface and Volume Properties
  Accessible surface: 659.522  Positive charged surface: 505.135  Negative charged surface: 121.323  Volume: 437.5
  Hydrophobic surface: 583.52  Hydrophilic surface: 76.002
 
 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:


MMs00302702
ASINEX-ZINC04092858