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ASINEX-ZINC04169537

 MMsINC code: MMs00314371
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1cc(cc(c1)C)C)C(Cc1cc(ccc1)C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-12-5-4-6-15(8-12)11-17(18-21-23-24-22-18)19(25)20-16-9-13(2)7-14(3)10-16/h4-10,17H,11H2,1-3H3,(H,20,25)(H,21,22,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.32443  SlogP: 3.08993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498851  Sterimol/B1: 2.17101  Sterimol/B2: 3.14043  Sterimol/B3: 4.77294
  Sterimol/B4: 7.71965  Sterimol/L: 17.0807 
 
 Surface and Volume Properties
  Accessible surface: 609.482  Positive charged surface: 342.401  Negative charged surface: 235.938  Volume: 330
  Hydrophobic surface: 514.214  Hydrophilic surface: 95.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00314372
ASINEX-ZINC04169537