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CHEMBRIDGE-ZINC02177968

 MMsINC code: MMs00703484
Type: Neutral
Formula: C24H26BrNO2
SMILES:   Brc1cc(cc(OCC)c1OCc1ccccc1)CNC(C)c1ccccc1
InChI:   InChI=1/C24H26BrNO2/c1-3-27-23-15-20(16-26-18(2)21-12-8-5-9-13-21)14-22(25)24(23)28-17-19-10-6-4-7-11-19/h4-15,18,26H,3,16-17H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.381 g/mol  logS: -6.50675  SlogP: 6.9059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619771  Sterimol/B1: 2.47111  Sterimol/B2: 4.09095  Sterimol/B3: 4.61514
  Sterimol/B4: 9.59378  Sterimol/L: 20.1182 
 
 Surface and Volume Properties
  Accessible surface: 723.057  Positive charged surface: 411.846  Negative charged surface: 311.211  Volume: 409.5
  Hydrophobic surface: 654.316  Hydrophilic surface: 68.741
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00703485
CHEMBRIDGE-ZINC02177968