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NIH-ZINC04057272

 MMsINC code: MMs02529755
Type: Neutral
Formula: C24H24ClFN4O
SMILES:   Clc1cc(ccc1)C(=O)NCC(N1CCN(CC1)c1ccccc1F)c1cccnc1
InChI:   InChI=1/C24H24ClFN4O/c25-20-7-3-5-18(15-20)24(31)28-17-23(19-6-4-10-27-16-19)30-13-11-29(12-14-30)22-9-2-1-8-21(22)26/h1-10,15-16,23H,11-14,17H2,(H,28,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.934 g/mol  logS: -4.83852  SlogP: 4.2629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115046  Sterimol/B1: 2.42829  Sterimol/B2: 3.57075  Sterimol/B3: 4.24005
  Sterimol/B4: 12.0485  Sterimol/L: 16.5892 
 
 Surface and Volume Properties
  Accessible surface: 712.71  Positive charged surface: 411.663  Negative charged surface: 301.047  Volume: 407
  Hydrophobic surface: 646.593  Hydrophilic surface: 66.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02529756
NIH-ZINC04057272