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ASINEX-ZINC01325090

 MMsINC code: MMs00234836
Type: Neutral
Formula: C21H34N5+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(C(C)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C21H33N5/c1-16(2)19(20-22-23-24-26(20)21(3,4)5)25-13-11-18(12-14-25)15-17-9-7-6-8-10-17/h6-10,16,18-19H,11-15H2,1-5H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.538 g/mol  logS: -3.39226  SlogP: 3.06977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106984  Sterimol/B1: 3.15979  Sterimol/B2: 4.14325  Sterimol/B3: 4.76741
  Sterimol/B4: 7.60863  Sterimol/L: 16.7682 
 
 Surface and Volume Properties
  Accessible surface: 629.569  Positive charged surface: 410.964  Negative charged surface: 185.668  Volume: 388.625
  Hydrophobic surface: 527.742  Hydrophilic surface: 101.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00234837
ASINEX-ZINC01325090