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CHEMDIV-ZINC02954388

 MMsINC code: MMs00897883
Type: Neutral
Formula: C19H26ClFN4O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCCN2CCN(CC2)C)ccc1F
InChI:   InChI=1/C19H26ClFN4O2/c1-23-7-9-24(10-8-23)6-2-5-22-19(27)14-11-18(26)25(13-14)15-3-4-17(21)16(20)12-15/h3-4,12,14H,2,5-11,13H2,1H3,(H,22,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.894 g/mol  logS: -2.61645  SlogP: 1.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137243  Sterimol/B1: 3.1365  Sterimol/B2: 3.26406  Sterimol/B3: 3.38446
  Sterimol/B4: 5.15582  Sterimol/L: 22.6718 
 
 Surface and Volume Properties
  Accessible surface: 683.711  Positive charged surface: 479.379  Negative charged surface: 204.332  Volume: 366.125
  Hydrophobic surface: 601.743  Hydrophilic surface: 81.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00897884
CHEMDIV-ZINC02954388