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CHEMDIV-ZINC06772749

 MMsINC code: MMs01020348
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C(N1CCN(CC1)C)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C20H23N5O/c1-14-13-17(20(26)24-11-9-23(3)10-12-24)18-15(2)22-25(19(18)21-14)16-7-5-4-6-8-16/h4-8,13H,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -4.07804  SlogP: 2.42494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109765  Sterimol/B1: 2.04696  Sterimol/B2: 4.1427  Sterimol/B3: 4.55969
  Sterimol/B4: 8.97794  Sterimol/L: 17.3683 
 
 Surface and Volume Properties
  Accessible surface: 612.878  Positive charged surface: 432.837  Negative charged surface: 176.316  Volume: 348.25
  Hydrophobic surface: 573.313  Hydrophilic surface: 39.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01020349
CHEMDIV-ZINC06772749