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CHEMBRIDGE-ZINC01202691

 MMsINC code: MMs00687024
Type: Neutral
Formula: C20H25BrN2O
SMILES:   Brc1ccc(cc1)CN1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C20H25BrN2O/c1-2-24-20-9-5-18(6-10-20)16-23-13-11-22(12-14-23)15-17-3-7-19(21)8-4-17/h3-10H,2,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.337 g/mol  logS: -4.53894  SlogP: 4.6984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601682  Sterimol/B1: 3.15493  Sterimol/B2: 3.8971  Sterimol/B3: 4.51197
  Sterimol/B4: 7.82068  Sterimol/L: 17.5803 
 
 Surface and Volume Properties
  Accessible surface: 651.84  Positive charged surface: 414.565  Negative charged surface: 237.275  Volume: 360.25
  Hydrophobic surface: 606.868  Hydrophilic surface: 44.972
 
 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


MMs00687025
CHEMBRIDGE-ZINC01202691