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CHEMBRIDGE-ZINC01166204

 MMsINC code: MMs00677931
Type: Neutral
Formula: C19H29BrN2O
SMILES:   Brc1cc(CN2CCC(N3CCCCCC3)CC2)c(OC)cc1
InChI:   InChI=1/C19H29BrN2O/c1-23-19-7-6-17(20)14-16(19)15-21-12-8-18(9-13-21)22-10-4-2-3-5-11-22/h6-7,14,18H,2-5,8-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.358 g/mol  logS: -3.80329  SlogP: 4.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125805  Sterimol/B1: 2.35006  Sterimol/B2: 4.05831  Sterimol/B3: 4.52284
  Sterimol/B4: 8.57625  Sterimol/L: 15.4956 
 
 Surface and Volume Properties
  Accessible surface: 616.286  Positive charged surface: 440.514  Negative charged surface: 175.773  Volume: 352.125
  Hydrophobic surface: 608.791  Hydrophilic surface: 7.4949999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00677932
CHEMBRIDGE-ZINC01166204