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CHEMBRIDGE-ZINC04841773

 MMsINC code: MMs00799017
Type: Neutral
Formula: C16H19BrN2O3
SMILES:   Brc1cc(cc(OC)c1OCc1cccnc1)CNCCO
InChI:   InChI=1/C16H19BrN2O3/c1-21-15-8-13(10-19-5-6-20)7-14(17)16(15)22-11-12-3-2-4-18-9-12/h2-4,7-9,19-20H,5-6,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.243 g/mol  logS: -2.62375  SlogP: 3.0464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446388  Sterimol/B1: 2.31717  Sterimol/B2: 3.28956  Sterimol/B3: 3.75053
  Sterimol/B4: 8.61416  Sterimol/L: 18.4021 
 
 Surface and Volume Properties
  Accessible surface: 602.369  Positive charged surface: 425.541  Negative charged surface: 176.828  Volume: 313.75
  Hydrophobic surface: 500.751  Hydrophilic surface: 101.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00799018
CHEMBRIDGE-ZINC04841773