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COMGENEX-ZINC04572660

 MMsINC code: MMs01147826
Type: Neutral
Formula: C21H23FN4O2
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NCCN(C)C)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H23FN4O2/c1-25(2)13-12-23-21(27)20-14-19(15-4-10-18(28-3)11-5-15)24-26(20)17-8-6-16(22)7-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -4.47627  SlogP: 2.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280584  Sterimol/B1: 2.31472  Sterimol/B2: 3.98187  Sterimol/B3: 4.08638
  Sterimol/B4: 10.4635  Sterimol/L: 18.2738 
 
 Surface and Volume Properties
  Accessible surface: 685.09  Positive charged surface: 471.961  Negative charged surface: 213.129  Volume: 370.125
  Hydrophobic surface: 620.862  Hydrophilic surface: 64.228
 
 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


MMs01147827
COMGENEX-ZINC04572660