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PUBCHEM-ZINC02857542

 MMsINC code: MMs02941978
Type: Neutral
Formula: C20H24ClFN4O
SMILES:   Clc1ccc(cc1NC(=O)NCCN1CCN(CC1)c1ccc(F)cc1)C
InChI:   InChI=1/C20H24ClFN4O/c1-15-2-7-18(21)19(14-15)24-20(27)23-8-9-25-10-12-26(13-11-25)17-5-3-16(22)4-6-17/h2-7,14H,8-13H2,1H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.89 g/mol  logS: -4.69986  SlogP: 3.73122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226316  Sterimol/B1: 1.969  Sterimol/B2: 3.26558  Sterimol/B3: 3.55409
  Sterimol/B4: 8.0488  Sterimol/L: 21.0101 
 
 Surface and Volume Properties
  Accessible surface: 667.996  Positive charged surface: 416.582  Negative charged surface: 251.413  Volume: 363.625
  Hydrophobic surface: 597.251  Hydrophilic surface: 70.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02941979
PUBCHEM-ZINC02857542