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PUBCHEM-ZINC03686965

 MMsINC code: MMs03041748
Type: Neutral
Formula: C19H21BrN2O
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C19H21BrN2O/c1-23-15-8-9-18-17(12-15)16(7-2-3-10-21)19(22-18)13-5-4-6-14(20)11-13/h4-6,8-9,11-12,22H,2-3,7,10,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.294 g/mol  logS: -5.34066  SlogP: 4.88737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853492  Sterimol/B1: 3.51288  Sterimol/B2: 4.68163  Sterimol/B3: 5.61219
  Sterimol/B4: 6.40586  Sterimol/L: 15.3529 
 
 Surface and Volume Properties
  Accessible surface: 615.076  Positive charged surface: 376.532  Negative charged surface: 233.443  Volume: 335.875
  Hydrophobic surface: 515.528  Hydrophilic surface: 99.548
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041749
PUBCHEM-ZINC03686965