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ENAMINE-ZINC03415193

 MMsINC code: MMs01428339
Type: Neutral
Formula: C18H26BrN3O
SMILES:   Brc1cc(cnc1)C(=O)NCC1(N2CCCCC2)CCCCC1
InChI:   InChI=1/C18H26BrN3O/c19-16-11-15(12-20-13-16)17(23)21-14-18(7-3-1-4-8-18)22-9-5-2-6-10-22/h11-13H,1-10,14H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.33 g/mol  logS: -3.48644  SlogP: 3.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169723  Sterimol/B1: 2.83492  Sterimol/B2: 4.43309  Sterimol/B3: 5.15235
  Sterimol/B4: 6.71438  Sterimol/L: 14.8812 
 
 Surface and Volume Properties
  Accessible surface: 586.856  Positive charged surface: 381.606  Negative charged surface: 205.25  Volume: 339.75
  Hydrophobic surface: 538.774  Hydrophilic surface: 48.082
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01428340
ENAMINE-ZINC03415193