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COMGENEX-ZINC04631016

 MMsINC code: MMs01153034
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccc(-n2c(cc(C(=O)NCCN(C)C)c2C)-c2ccccc2)cc1
InChI:   InChI=1/C22H24FN3O/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-7-5-4-6-8-17)26(16)19-11-9-18(23)10-12-19/h4-12,15H,13-14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.59354  SlogP: 3.88322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036723  Sterimol/B1: 1.969  Sterimol/B2: 3.41035  Sterimol/B3: 3.60151
  Sterimol/B4: 9.61381  Sterimol/L: 18.5095 
 
 Surface and Volume Properties
  Accessible surface: 647.897  Positive charged surface: 426.772  Negative charged surface: 221.125  Volume: 364.625
  Hydrophobic surface: 600.329  Hydrophilic surface: 47.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01153035
COMGENEX-ZINC04631016