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PUBCHEM-ZINC05603129

 MMsINC code: MMs03321418
Type: Neutral
Formula: C21H22N4O
SMILES:   O=C(NN=C1CCN(CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N4O/c26-21(19-14-22-20-9-5-4-8-18(19)20)24-23-17-10-12-25(13-11-17)15-16-6-2-1-3-7-16/h1-9,14,22H,10-13,15H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.434 g/mol  logS: -3.93742  SlogP: 3.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286154  Sterimol/B1: 2.4251  Sterimol/B2: 2.93994  Sterimol/B3: 3.71788
  Sterimol/B4: 7.76243  Sterimol/L: 19.4576 
 
 Surface and Volume Properties
  Accessible surface: 632.865  Positive charged surface: 385.324  Negative charged surface: 241.813  Volume: 342
  Hydrophobic surface: 519.004  Hydrophilic surface: 113.861
 
 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


MMs03321419
PUBCHEM-ZINC05603129