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ENAMINE-ZINC05444010

 MMsINC code: MMs01613568
Type: Neutral
Formula: C18H23BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H23BrN2O/c1-11(21-17(22)15-5-16(19)10-20-9-15)18-6-12-2-13(7-18)4-14(3-12)8-18/h5,9-14H,2-4,6-8H2,1H3,(H,21,22)/t11-,12-,13+,14-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=72.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.299 g/mol  logS: -5.40819  SlogP: 4.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118949  Sterimol/B1: 2.10638  Sterimol/B2: 2.82493  Sterimol/B3: 4.81878
  Sterimol/B4: 6.66779  Sterimol/L: 16.0661 
 
 Surface and Volume Properties
  Accessible surface: 538.14  Positive charged surface: 337.4  Negative charged surface: 200.74  Volume: 317.375
  Hydrophobic surface: 472.854  Hydrophilic surface: 65.286
 
 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.