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CHEMDIV-ZINC04791598

 MMsINC code: MMs00956258
Type: Neutral
Formula: C21H27ClN4O
SMILES:   Clc1ccc(NC(=O)NCCN2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C21H27ClN4O/c1-16-4-3-5-20(17(16)2)26-14-12-25(13-15-26)11-10-23-21(27)24-19-8-6-18(22)7-9-19/h3-9H,10-15H2,1-2H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.927 g/mol  logS: -4.56535  SlogP: 3.90054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041121  Sterimol/B1: 2.82105  Sterimol/B2: 4.0154  Sterimol/B3: 4.44898
  Sterimol/B4: 5.25526  Sterimol/L: 22.5429 
 
 Surface and Volume Properties
  Accessible surface: 688.568  Positive charged surface: 442.473  Negative charged surface: 246.095  Volume: 382.75
  Hydrophobic surface: 612.354  Hydrophilic surface: 76.214
 
 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


MMs00956259
CHEMDIV-ZINC04791598