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CHEMDIV-ZINC06772768

 MMsINC code: MMs01020370
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1cnc(nc1)N1CCCC1
InChI:   InChI=1/C19H21N5O/c25-18(15-12-22-19(23-13-15)24-9-3-4-10-24)20-8-7-14-11-21-17-6-2-1-5-16(14)17/h1-2,5-6,11-13,21H,3-4,7-10H2,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -3.63467  SlogP: 2.53057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461412  Sterimol/B1: 2.55312  Sterimol/B2: 3.56845  Sterimol/B3: 4.67875
  Sterimol/B4: 6.96462  Sterimol/L: 19.8256 
 
 Surface and Volume Properties
  Accessible surface: 621.779  Positive charged surface: 447.516  Negative charged surface: 169.543  Volume: 328.625
  Hydrophobic surface: 489.784  Hydrophilic surface: 131.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.