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PUBCHEM-ZINC02714753

 MMsINC code: MMs02911810
Type: Neutral
Formula: C23H24FN5
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCCCN(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C23H24FN5/c1-28(2)14-6-13-25-22-21-20(17-7-4-3-5-8-17)15-29(23(21)27-16-26-22)19-11-9-18(24)10-12-19/h3-5,7-12,15-16H,6,13-14H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.478 g/mol  logS: -6.46131  SlogP: 4.5902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03978  Sterimol/B1: 2.76149  Sterimol/B2: 3.83316  Sterimol/B3: 4.35534
  Sterimol/B4: 7.77944  Sterimol/L: 20.0147 
 
 Surface and Volume Properties
  Accessible surface: 684.242  Positive charged surface: 475.207  Negative charged surface: 203.651  Volume: 384.75
  Hydrophobic surface: 611.338  Hydrophilic surface: 72.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02911811
PUBCHEM-ZINC02714753