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ASINEX-ZINC04975235

 MMsINC code: MMs00419561
Type: Ionized
Formula: C18H25N6+
SMILES:   [NH+]1(CCN(CC1)C(Nc1nc(cc(n1)C)C)=N)Cc1ccccc1
InChI:   InChI=1/C18H24N6/c1-14-12-15(2)21-18(20-14)22-17(19)24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3,(H2,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -3.44458  SlogP: 1.10721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563128  Sterimol/B1: 2.47675  Sterimol/B2: 2.92964  Sterimol/B3: 5.10337
  Sterimol/B4: 6.73145  Sterimol/L: 17.6803 
 
 Surface and Volume Properties
  Accessible surface: 627.571  Positive charged surface: 448.879  Negative charged surface: 178.691  Volume: 335.375
  Hydrophobic surface: 520.406  Hydrophilic surface: 107.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00419559
ASINEX-ZINC04975235