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NCID-ZINC01873689

 MMsINC code: MMs02377195
Type: Tautomer
Formula: C26H40ClN3
SMILES:   Clc1c2c(nc3c(CCCC3)c2NCCCN(CCC(C)C)CCC(C)C)ccc1
InChI:   InChI=1/C26H40ClN3/c1-19(2)13-17-30(18-14-20(3)4)16-8-15-28-26-21-9-5-6-11-23(21)29-24-12-7-10-22(27)25(24)26/h7,10,12,19-20H,5-6,8-9,11,13-18H2,1-4H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.08 g/mol  logS: -6.81148  SlogP: 6.96314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552758  Sterimol/B1: 2.51156  Sterimol/B2: 3.42869  Sterimol/B3: 5.0953
  Sterimol/B4: 9.99559  Sterimol/L: 17.122 
 
 Surface and Volume Properties
  Accessible surface: 778.277  Positive charged surface: 548.213  Negative charged surface: 225.908  Volume: 459.75
  Hydrophobic surface: 665.076  Hydrophilic surface: 113.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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MMs02377194
NCID-ZINC01873689