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PUBCHEM-ZINC06519648

 MMsINC code: MMs03778317
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1ccccc1C)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-3-14-8-10-15(11-9-14)12-16(18-21-23-24-22-18)19(25)20-17-7-5-4-6-13(17)2/h4-11,16H,3,12H2,1-2H3,(H,20,25)(H,21,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.05228  SlogP: 3.03546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787758  Sterimol/B1: 2.98321  Sterimol/B2: 4.00092  Sterimol/B3: 4.53733
  Sterimol/B4: 5.7587  Sterimol/L: 18.7505 
 
 Surface and Volume Properties
  Accessible surface: 598.464  Positive charged surface: 333.156  Negative charged surface: 235.029  Volume: 330.75
  Hydrophobic surface: 487.33  Hydrophilic surface: 111.134
 
 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


MMs03778318
PUBCHEM-ZINC06519648