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PUBCHEM-ZINC04212326

 MMsINC code: MMs03101502
Type: Neutral
Formula: C27H24ClFN4O2
SMILES:   Clc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)c2ccc(OC)cc2)-c2ccccc2F)cc1
InChI:   InChI=1/C27H24ClFN4O2/c1-35-22-12-10-20(11-13-22)31-14-16-32(17-15-31)27(34)26-18-25(23-4-2-3-5-24(23)29)30-33(26)21-8-6-19(28)7-9-21/h2-13,18H,14-17H2,1H3

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Potential Energy
Epot(MMFF94)=204.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.966 g/mol  logS: -7.07727  SlogP: 5.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631677  Sterimol/B1: 2.10788  Sterimol/B2: 6.21847  Sterimol/B3: 6.75053
  Sterimol/B4: 9.20247  Sterimol/L: 19.5272 
 
 Surface and Volume Properties
  Accessible surface: 764.256  Positive charged surface: 442.044  Negative charged surface: 322.212  Volume: 446.875
  Hydrophobic surface: 704.028  Hydrophilic surface: 60.228
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.