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KEYORGANICS-ZINC04050023

 MMsINC code: MMs02118542
Type: Neutral
Formula: C21H22FN5O
SMILES:   Fc1ccc(N2CCN(CC2)CC2N=C3N(C2)C(=O)Nc2c3cccc2)cc1
InChI:   InChI=1/C21H22FN5O/c22-15-5-7-17(8-6-15)26-11-9-25(10-12-26)13-16-14-27-20(23-16)18-3-1-2-4-19(18)24-21(27)28/h1-8,16H,9-14H2,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.439 g/mol  logS: -4.13898  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616753  Sterimol/B1: 2.46689  Sterimol/B2: 3.2456  Sterimol/B3: 4.27946
  Sterimol/B4: 8.03829  Sterimol/L: 18.124 
 
 Surface and Volume Properties
  Accessible surface: 635.581  Positive charged surface: 421.431  Negative charged surface: 214.15  Volume: 354.75
  Hydrophobic surface: 541.461  Hydrophilic surface: 94.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02118543
KEYORGANICS-ZINC04050023