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PUBCHEM-ZINC06556651

 MMsINC code: MMs03794554
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1ccc(cc1C)C)C(Cc1ccccc1C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-12-8-9-17(14(3)10-12)20-19(25)16(18-21-23-24-22-18)11-15-7-5-4-6-13(15)2/h4-10,16H,11H2,1-3H3,(H,20,25)(H,21,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.01098  SlogP: 3.08993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662877  Sterimol/B1: 2.9435  Sterimol/B2: 3.5668  Sterimol/B3: 4.42968
  Sterimol/B4: 6.41442  Sterimol/L: 17.4894 
 
 Surface and Volume Properties
  Accessible surface: 583.057  Positive charged surface: 307.973  Negative charged surface: 244.392  Volume: 330.875
  Hydrophobic surface: 495.749  Hydrophilic surface: 87.308
 
 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


MMs03794555
PUBCHEM-ZINC06556651