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ANALYTICONDISCOVERY-ZINC04235883

 MMsINC code: MMs00031630
Type: Neutral
Formula: C19H22BrN3O3
SMILES:   Brc1cc2c(NC(=O)C3N(CCN(C3)C(=O)C3CCCCC3)C2=O)cc1
InChI:   InChI=1/C19H22BrN3O3/c20-13-6-7-15-14(10-13)19(26)23-9-8-22(11-16(23)17(24)21-15)18(25)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2,(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.307 g/mol  logS: -4.93628  SlogP: 2.6345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122948  Sterimol/B1: 2.3507  Sterimol/B2: 4.4812  Sterimol/B3: 5.25905
  Sterimol/B4: 7.08629  Sterimol/L: 16.5648 
 
 Surface and Volume Properties
  Accessible surface: 606.727  Positive charged surface: 361.326  Negative charged surface: 245.401  Volume: 348.625
  Hydrophobic surface: 492.544  Hydrophilic surface: 114.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.