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NCID-ZINC01861493

 MMsINC code: MMs02373844
Type: Neutral
Formula: C20H21BrN2O4
SMILES:   Brc1cc2c(N(COCCOCc3cc(ccc3C)C)C(=O)NC2=O)cc1
InChI:   InChI=1/C20H21BrN2O4/c1-13-3-4-14(2)15(9-13)11-26-7-8-27-12-23-18-6-5-16(21)10-17(18)19(24)22-20(23)25/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,24,25)

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Potential Energy
Epot(MMFF94)=46.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.302 g/mol  logS: -5.62882  SlogP: 4.19304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112727  Sterimol/B1: 3.68292  Sterimol/B2: 3.82558  Sterimol/B3: 4.83107
  Sterimol/B4: 8.53297  Sterimol/L: 14.3126 
 
 Surface and Volume Properties
  Accessible surface: 621.824  Positive charged surface: 356.929  Negative charged surface: 264.895  Volume: 366.75
  Hydrophobic surface: 489.367  Hydrophilic surface: 132.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.