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PUBCHEM-ZINC06519649

 MMsINC code: MMs03778319
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C(Nc1ccccc1CC)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C20H23N5O/c1-3-14-9-11-15(12-10-14)13-17(19-22-24-25-23-19)20(26)21-18-8-6-5-7-16(18)4-2/h5-12,17H,3-4,13H2,1-2H3,(H,21,26)(H,22,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -4.5675  SlogP: 3.28941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778207  Sterimol/B1: 3.49103  Sterimol/B2: 4.55865  Sterimol/B3: 5.39901
  Sterimol/B4: 5.58429  Sterimol/L: 18.6647 
 
 Surface and Volume Properties
  Accessible surface: 617.888  Positive charged surface: 352.39  Negative charged surface: 236.248  Volume: 346.875
  Hydrophobic surface: 488.178  Hydrophilic surface: 129.71
 
 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


MMs03778320
PUBCHEM-ZINC06519649