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PUBCHEM-ZINC05624859

 MMsINC code: MMs03327386
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C(Nc1ccc(Nc2nc(nc3c2cccc3)CCN(C)C)cc1)C
InChI:   InChI=1/C20H23N5O/c1-14(26)21-15-8-10-16(11-9-15)22-20-17-6-4-5-7-18(17)23-19(24-20)12-13-25(2)3/h4-11H,12-13H2,1-3H3,(H,21,26)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -4.04019  SlogP: 3.43587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774406  Sterimol/B1: 2.80611  Sterimol/B2: 4.38383  Sterimol/B3: 6.31115
  Sterimol/B4: 7.70942  Sterimol/L: 16.4077 
 
 Surface and Volume Properties
  Accessible surface: 646.885  Positive charged surface: 454.077  Negative charged surface: 188.327  Volume: 349
  Hydrophobic surface: 551.328  Hydrophilic surface: 95.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03327387
PUBCHEM-ZINC05624859