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ASINEX-ZINC04169562

 MMsINC code: MMs00314405
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1cc(ccc1)C)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-3-14-7-9-15(10-8-14)12-17(18-21-23-24-22-18)19(25)20-16-6-4-5-13(2)11-16/h4-11,17H,3,12H2,1-2H3,(H,20,25)(H,21,22,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.36573  SlogP: 3.03546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327174  Sterimol/B1: 2.94102  Sterimol/B2: 3.46648  Sterimol/B3: 4.12041
  Sterimol/B4: 5.57038  Sterimol/L: 19.3054 
 
 Surface and Volume Properties
  Accessible surface: 607.793  Positive charged surface: 340.95  Negative charged surface: 236.87  Volume: 331.375
  Hydrophobic surface: 488.091  Hydrophilic surface: 119.702
 
 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


MMs00314406
ASINEX-ZINC04169562