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NCID-ZINC05105124

 MMsINC code: MMs02441412
Type: Neutral
Formula: C21H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)C1N(C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H22BrNO/c22-17-13-11-16(12-14-17)21(24)20-19(15-7-3-1-4-8-15)23(20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-20H,2,5-6,9-10H2/t19-,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.317 g/mol  logS: -6.06595  SlogP: 5.4855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213468  Sterimol/B1: 2.097  Sterimol/B2: 2.77159  Sterimol/B3: 5.69331
  Sterimol/B4: 8.34854  Sterimol/L: 15.4161 
 
 Surface and Volume Properties
  Accessible surface: 576.867  Positive charged surface: 318.641  Negative charged surface: 258.226  Volume: 343.875
  Hydrophobic surface: 568.174  Hydrophilic surface: 8.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02441413
NCID-ZINC05105124