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CHEMDIV-ZINC04181138

 MMsINC code: MMs00931204
Type: Neutral
Formula: C26H39N3O
SMILES:   O=C(Nc1c2CCCc2nc2c1cccc2)CN(CCCCCC)CCCCCC
InChI:   InChI=1/C26H39N3O/c1-3-5-7-11-18-29(19-12-8-6-4-2)20-25(30)28-26-21-14-9-10-16-23(21)27-24-17-13-15-22(24)26/h9-10,14,16H,3-8,11-13,15,17-20H2,1-2H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.618 g/mol  logS: -6.79627  SlogP: 6.12454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063795  Sterimol/B1: 2.524  Sterimol/B2: 3.10898  Sterimol/B3: 4.52734
  Sterimol/B4: 14.5204  Sterimol/L: 16.7014 
 
 Surface and Volume Properties
  Accessible surface: 801.015  Positive charged surface: 601.817  Negative charged surface: 193.636  Volume: 446.375
  Hydrophobic surface: 708.628  Hydrophilic surface: 92.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00931205
CHEMDIV-ZINC04181138