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CHEMDIV-ZINC06940275

 MMsINC code: MMs01065946
Type: Neutral
Formula: C21H24FN5O2
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)NCCN3CCOCC3)c2-n2cccc2)cc1
InChI:   InChI=1/C21H24FN5O2/c1-16-19(20(28)23-8-11-25-12-14-29-15-13-25)21(26-9-2-3-10-26)27(24-16)18-6-4-17(22)5-7-18/h2-7,9-10H,8,11-15H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=112.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.454 g/mol  logS: -2.95501  SlogP: 2.17252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522557  Sterimol/B1: 2.24535  Sterimol/B2: 3.51774  Sterimol/B3: 4.03475
  Sterimol/B4: 9.40697  Sterimol/L: 18.9483 
 
 Surface and Volume Properties
  Accessible surface: 672.009  Positive charged surface: 435.083  Negative charged surface: 236.927  Volume: 375.875
  Hydrophobic surface: 586.32  Hydrophilic surface: 85.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01065947
CHEMDIV-ZINC06940275