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COMGENEX-ZINC04930489

 MMsINC code: MMs01171020
Type: Neutral
Formula: C22H21BrN2O
SMILES:   Brc1ccc(cc1)C(=O)N(Cc1n(ccc1)Cc1ccccc1)C1CC1
InChI:   InChI=1/C22H21BrN2O/c23-19-10-8-18(9-11-19)22(26)25(20-12-13-20)16-21-7-4-14-24(21)15-17-5-2-1-3-6-17/h1-11,14,20H,12-13,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.327 g/mol  logS: -5.09374  SlogP: 5.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113405  Sterimol/B1: 2.85289  Sterimol/B2: 2.98038  Sterimol/B3: 4.55534
  Sterimol/B4: 7.61584  Sterimol/L: 17.831 
 
 Surface and Volume Properties
  Accessible surface: 606.887  Positive charged surface: 299.645  Negative charged surface: 307.242  Volume: 367.125
  Hydrophobic surface: 534.884  Hydrophilic surface: 72.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.