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ENAMINE-ZINC03210987

 MMsINC code: MMs01307560
Type: Tautomer
Formula: C25H22F2N4
SMILES:   Fc1cc(ccc1F)-c1nnc(N2CCN(CC2)Cc2ccccc2)c2c1cccc2
InChI:   InChI=1/C25H22F2N4/c26-22-11-10-19(16-23(22)27)24-20-8-4-5-9-21(20)25(29-28-24)31-14-12-30(13-15-31)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2

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Potential Energy
Epot(MMFF94)=189.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.475 g/mol  logS: -7.03588  SlogP: 5.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710669  Sterimol/B1: 2.99113  Sterimol/B2: 3.27711  Sterimol/B3: 5.85592
  Sterimol/B4: 7.82334  Sterimol/L: 19.3158 
 
 Surface and Volume Properties
  Accessible surface: 686.78  Positive charged surface: 390.016  Negative charged surface: 284.405  Volume: 390.25
  Hydrophobic surface: 637.633  Hydrophilic surface: 49.147
 
 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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Parent related molecule:


MMs01307559
ENAMINE-ZINC03210987