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ASINEX-ZINC04860880

 MMsINC code: MMs00387580
Type: Ionized
Formula: C23H29N8+
SMILES:   [NH+]1(CCN(CC1)c1nc2c(cc1C#N)cc(cc2)C)Cc1nnnn1C1CCCCC1
InChI:   InChI=1/C23H28N8/c1-17-7-8-21-18(13-17)14-19(15-24)23(25-21)30-11-9-29(10-12-30)16-22-26-27-28-31(22)20-5-3-2-4-6-20/h7-8,13-14,20H,2-6,9-12,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.541 g/mol  logS: -3.97473  SlogP: 2.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624003  Sterimol/B1: 3.61219  Sterimol/B2: 3.76892  Sterimol/B3: 5.67872
  Sterimol/B4: 6.60305  Sterimol/L: 20.7559 
 
 Surface and Volume Properties
  Accessible surface: 716.042  Positive charged surface: 481.863  Negative charged surface: 194.195  Volume: 414.25
  Hydrophobic surface: 581.326  Hydrophilic surface: 134.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00387578
ASINEX-ZINC04860880