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PUBCHEM-ZINC06556742

 MMsINC code: MMs03794642
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(Cc1ccc(cc1)C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-12-4-7-15(8-5-12)11-17(18-21-23-24-22-18)19(25)20-16-9-6-13(2)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)=84.3738 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: 0.0322013  Sterimol/B1: 2.48749  Sterimol/B2: 3.93331  Sterimol/B3: 4.03427
  Sterimol/B4: 5.54759  Sterimol/L: 18.5191 
 
 Surface and Volume Properties
  Accessible surface: 603.72  Positive charged surface: 332.34  Negative charged surface: 240.517  Volume: 329.25
  Hydrophobic surface: 507.368  Hydrophilic surface: 96.352
 
 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


MMs03794643
PUBCHEM-ZINC06556742