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PUBCHEM-ZINC01447671

 MMsINC code: MMs02806586
Type: Neutral
Formula: C23H22FN5
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3N2CCN(CC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C23H22FN5/c1-27-11-13-28(14-12-27)22-21-20(17-5-3-2-4-6-17)15-29(23(21)26-16-25-22)19-9-7-18(24)8-10-19/h2-10,15-16H,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.462 g/mol  logS: -6.53933  SlogP: 3.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764255  Sterimol/B1: 3.53604  Sterimol/B2: 3.7124  Sterimol/B3: 4.83854
  Sterimol/B4: 6.99463  Sterimol/L: 17.7946 
 
 Surface and Volume Properties
  Accessible surface: 624.613  Positive charged surface: 428.91  Negative charged surface: 191.423  Volume: 378.25
  Hydrophobic surface: 556.689  Hydrophilic surface: 67.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02806587
PUBCHEM-ZINC01447671