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NCID-ZINC01754613

 MMsINC code: MMs02364000
Type: Ionized
Formula: C21H23BrNO+
SMILES:   Brc1ccccc1C(=O)C1[NH+](C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H22BrNO/c22-18-14-8-7-13-17(18)21(24)20-19(15-9-3-1-4-10-15)23(20)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2/p+1/t19-,20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.325 g/mol  logS: -6.04156  SlogP: 4.0684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0882968  Sterimol/B1: 2.31098  Sterimol/B2: 3.52042  Sterimol/B3: 4.47902
  Sterimol/B4: 9.28711  Sterimol/L: 15.1893 
 
 Surface and Volume Properties
  Accessible surface: 578.09  Positive charged surface: 361.944  Negative charged surface: 216.146  Volume: 357.125
  Hydrophobic surface: 555.677  Hydrophilic surface: 22.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02363999
NCID-ZINC01754613