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IFLAB-ZINC05256247

 MMsINC code: MMs02085920
Type: Neutral
Formula: C19H24BrN3O2
SMILES:   BrCCCNC(=O)N1CCn2c(ccc2)C1c1ccc(OCC)cc1
InChI:   InChI=1/C19H24BrN3O2/c1-2-25-16-8-6-15(7-9-16)18-17-5-3-12-22(17)13-14-23(18)19(24)21-11-4-10-20/h3,5-9,12,18H,2,4,10-11,13-14H2,1H3,(H,21,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.324 g/mol  logS: -3.34602  SlogP: 4.1483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131736  Sterimol/B1: 2.8139  Sterimol/B2: 4.91115  Sterimol/B3: 5.23018
  Sterimol/B4: 9.73806  Sterimol/L: 15.9317 
 
 Surface and Volume Properties
  Accessible surface: 660.428  Positive charged surface: 427.177  Negative charged surface: 233.251  Volume: 359.5
  Hydrophobic surface: 492.828  Hydrophilic surface: 167.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.