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MAYBRIDGE-ZINC04324803

 MMsINC code: MMs02166907
Type: Neutral
Formula: C20H24Cl2N4O
SMILES:   Clc1cc(NC(=O)NCCN2CCN(CC2)Cc2ccccc2)cc(Cl)c1
InChI:   InChI=1/C20H24Cl2N4O/c21-17-12-18(22)14-19(13-17)24-20(27)23-6-7-25-8-10-26(11-9-25)15-16-4-2-1-3-5-16/h1-5,12-14H,6-11,15H2,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.345 g/mol  logS: -4.60929  SlogP: 4.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308449  Sterimol/B1: 2.83169  Sterimol/B2: 3.3214  Sterimol/B3: 4.40315
  Sterimol/B4: 7.69107  Sterimol/L: 21.2533 
 
 Surface and Volume Properties
  Accessible surface: 700.803  Positive charged surface: 413.637  Negative charged surface: 287.166  Volume: 379
  Hydrophobic surface: 625.861  Hydrophilic surface: 74.942
 
 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


MMs02166908
MAYBRIDGE-ZINC04324803