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CHEMDIV-ZINC04564875

 MMsINC code: MMs00937832
Type: Neutral
Formula: C22H22ClFN4O
SMILES:   Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)N2CCN(CC2)CC)ccc1F
InChI:   InChI=1/C22H22ClFN4O/c1-2-27-9-11-28(12-10-27)21-17-6-4-3-5-16(17)18(14-25-21)22(29)26-15-7-8-20(24)19(23)13-15/h3-8,13-14H,2,9-12H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.896 g/mol  logS: -5.61649  SlogP: 4.4215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361787  Sterimol/B1: 2.80793  Sterimol/B2: 2.81607  Sterimol/B3: 4.48107
  Sterimol/B4: 8.28605  Sterimol/L: 20.3309 
 
 Surface and Volume Properties
  Accessible surface: 671.301  Positive charged surface: 412.888  Negative charged surface: 249.031  Volume: 378.75
  Hydrophobic surface: 605.874  Hydrophilic surface: 65.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00937833
CHEMDIV-ZINC04564875