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PUBCHEM-ZINC03741324

 MMsINC code: MMs03066848
Type: Neutral
Formula: C20H23BrN2O
SMILES:   Brc1cc2c([nH]c(-c3cccc(C)c3OC)c2CCCCN)cc1
InChI:   InChI=1/C20H23BrN2O/c1-13-6-5-8-16(20(13)24-2)19-15(7-3-4-11-22)17-12-14(21)9-10-18(17)23-19/h5-6,8-10,12,23H,3-4,7,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.321 g/mol  logS: -5.50113  SlogP: 5.19579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181078  Sterimol/B1: 3.6809  Sterimol/B2: 4.53112  Sterimol/B3: 5.91083
  Sterimol/B4: 7.82645  Sterimol/L: 14.278 
 
 Surface and Volume Properties
  Accessible surface: 626.448  Positive charged surface: 385.645  Negative charged surface: 237.415  Volume: 355
  Hydrophobic surface: 531.958  Hydrophilic surface: 94.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03066849
PUBCHEM-ZINC03741324