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COMGENEX-ZINC04284317

 MMsINC code: MMs01131018
Type: Tautomer
Formula: C20H21FN4
SMILES:   Fc1ccc(cc1)-c1nc(N2CCN(CC2)CC)c2c(n1)cccc2
InChI:   InChI=1/C20H21FN4/c1-2-24-11-13-25(14-12-24)20-17-5-3-4-6-18(17)22-19(23-20)15-7-9-16(21)10-8-15/h3-10H,2,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.414 g/mol  logS: -5.72767  SlogP: 3.5778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641161  Sterimol/B1: 2.71732  Sterimol/B2: 4.23838  Sterimol/B3: 4.5734
  Sterimol/B4: 9.01418  Sterimol/L: 15.9711 
 
 Surface and Volume Properties
  Accessible surface: 598.301  Positive charged surface: 384.283  Negative charged surface: 204.172  Volume: 330
  Hydrophobic surface: 538.638  Hydrophilic surface: 59.663
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01131017
COMGENEX-ZINC04284317