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ENAMINE-ZINC02616143

 MMsINC code: MMs01252516
Type: Neutral
Formula: C24H20BrN3O3
SMILES:   BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)COC(=O)c1c2CC(CCc2nc2c1cccc2)C
InChI:   InChI=1/C24H20BrN3O3/c1-14-6-8-20-18(10-14)23(17-4-2-3-5-19(17)27-20)24(30)31-13-16-11-22(29)28-12-15(25)7-9-21(28)26-16/h2-5,7,9,11-12,14H,6,8,10,13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.346 g/mol  logS: -7.31436  SlogP: 4.55594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103888  Sterimol/B1: 2.08852  Sterimol/B2: 4.4201  Sterimol/B3: 4.67594
  Sterimol/B4: 11.2914  Sterimol/L: 17.7513 
 
 Surface and Volume Properties
  Accessible surface: 713.421  Positive charged surface: 371.319  Negative charged surface: 337.206  Volume: 403.375
  Hydrophobic surface: 583.62  Hydrophilic surface: 129.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.