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IFLAB-ZINC05256120

 MMsINC code: MMs02085807
Type: Neutral
Formula: C17H19BrClN3O
SMILES:   BrCCCNC(=O)N1CCn2c(ccc2)C1c1ccc(Cl)cc1
InChI:   InChI=1/C17H19BrClN3O/c18-8-2-9-20-17(23)22-12-11-21-10-1-3-15(21)16(22)13-4-6-14(19)7-5-13/h1,3-7,10,16H,2,8-9,11-12H2,(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.716 g/mol  logS: -3.70272  SlogP: 4.403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191803  Sterimol/B1: 2.30595  Sterimol/B2: 3.15094  Sterimol/B3: 6.29998
  Sterimol/B4: 9.17622  Sterimol/L: 14.8032 
 
 Surface and Volume Properties
  Accessible surface: 604.006  Positive charged surface: 306.558  Negative charged surface: 297.448  Volume: 332.625
  Hydrophobic surface: 450.036  Hydrophilic surface: 153.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.