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CHEMBRIDGE-ZINC04670905

 MMsINC code: MMs00775667
Type: Neutral
Formula: C21H29BrN2O2
SMILES:   Brc1cc(CNC(C)C23CC4CC(C2)CC(C3)C4)c(OCC(=O)N)cc1
InChI:   InChI=1/C21H29BrN2O2/c1-13(21-8-14-4-15(9-21)6-16(5-14)10-21)24-11-17-7-18(22)2-3-19(17)26-12-20(23)25/h2-3,7,13-16,24H,4-6,8-12H2,1H3,(H2,23,25)/t13-,14-,15+,16-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=84.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.379 g/mol  logS: -6.58964  SlogP: 4.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138172  Sterimol/B1: 2.56157  Sterimol/B2: 3.38539  Sterimol/B3: 5.33647
  Sterimol/B4: 9.44766  Sterimol/L: 14.4037 
 
 Surface and Volume Properties
  Accessible surface: 619.947  Positive charged surface: 405.347  Negative charged surface: 214.601  Volume: 375.75
  Hydrophobic surface: 492.84  Hydrophilic surface: 127.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00775668
CHEMBRIDGE-ZINC04670905