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ENAMINE-ZINC04485136

 MMsINC code: MMs01541317
Type: Neutral
Formula: C19H19BrN3O3+
SMILES:   Brc1ccc(cc1)C(NC(=O)COC(=O)c1[nH+]c2n(c1)C=CC=C2)CC
InChI:   InChI=1/C19H18BrN3O3/c1-2-15(13-6-8-14(20)9-7-13)22-18(24)12-26-19(25)16-11-23-10-4-3-5-17(23)21-16/h3-11,15H,2,12H2,1H3,(H,22,24)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=49.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.283 g/mol  logS: -4.68582  SlogP: 3.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683772  Sterimol/B1: 2.31398  Sterimol/B2: 2.61661  Sterimol/B3: 5.65885
  Sterimol/B4: 8.00627  Sterimol/L: 20.6548 
 
 Surface and Volume Properties
  Accessible surface: 671.581  Positive charged surface: 389.734  Negative charged surface: 281.847  Volume: 358
  Hydrophobic surface: 499.178  Hydrophilic surface: 172.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541318
ENAMINE-ZINC04485136