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PUBCHEM-ZINC01286850

 MMsINC code: MMs02794716
Type: Ionized
Formula: C19H27N4+
SMILES:   [NH2+]1C(CC(Nc2ncnc(c2)-c2ccccc2)CC1(C)C)(C)C
InChI:   InChI=1/C19H26N4/c1-18(2)11-15(12-19(3,4)23-18)22-17-10-16(20-13-21-17)14-8-6-5-7-9-14/h5-10,13,15,23H,11-12H2,1-4H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.453 g/mol  logS: -4.39441  SlogP: 2.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134192  Sterimol/B1: 2.3849  Sterimol/B2: 3.93068  Sterimol/B3: 6.52885
  Sterimol/B4: 6.62347  Sterimol/L: 15.9336 
 
 Surface and Volume Properties
  Accessible surface: 586.518  Positive charged surface: 405.028  Negative charged surface: 176.67  Volume: 334.875
  Hydrophobic surface: 427.843  Hydrophilic surface: 158.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02794715
PUBCHEM-ZINC01286850