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CHEMDIV-ZINC04791782

 MMsINC code: MMs00956387
Type: Neutral
Formula: C20H25ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)CCNC(=O)Nc2ccc(OC)cc2)ccc1
InChI:   InChI=1/C20H25ClN4O2/c1-27-19-7-5-17(6-8-19)23-20(26)22-9-10-24-11-13-25(14-12-24)18-4-2-3-16(21)15-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.899 g/mol  logS: -3.98134  SlogP: 3.2923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287447  Sterimol/B1: 3.08578  Sterimol/B2: 3.3374  Sterimol/B3: 4.43088
  Sterimol/B4: 5.53525  Sterimol/L: 23.1304 
 
 Surface and Volume Properties
  Accessible surface: 685.311  Positive charged surface: 459.232  Negative charged surface: 226.079  Volume: 369.25
  Hydrophobic surface: 596.906  Hydrophilic surface: 88.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00956388
CHEMDIV-ZINC04791782