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ASINEX-ZINC04510825

 MMsINC code: MMs00345701
Type: Tautomer
Formula: C21H28N4+2
SMILES:   [NH+]1(CC[NH+](CC1)C)CCCNc1c2c(ncc1)cc1c(c2)cccc1
InChI:   InChI=1/C21H26N4/c1-24-11-13-25(14-12-24)10-4-8-22-20-7-9-23-21-16-18-6-3-2-5-17(18)15-19(20)21/h2-3,5-7,9,15-16H,4,8,10-14H2,1H3,(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.483 g/mol  logS: -3.74537  SlogP: 0.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219624  Sterimol/B1: 3.28728  Sterimol/B2: 3.29185  Sterimol/B3: 4.15117
  Sterimol/B4: 7.9251  Sterimol/L: 19.6284 
 
 Surface and Volume Properties
  Accessible surface: 645.947  Positive charged surface: 499.411  Negative charged surface: 131.172  Volume: 357.75
  Hydrophobic surface: 543.483  Hydrophilic surface: 102.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00345700
ASINEX-ZINC04510825