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CHEMBRIDGE-ZINC02750003

 MMsINC code: MMs00715156
Type: Neutral
Formula: C27H30BrN3O
SMILES:   Brc1cc(ccc1OC)CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C27H30BrN3O/c1-3-31-25-7-5-4-6-22(25)23-16-20(8-10-26(23)31)18-29-12-14-30(15-13-29)19-21-9-11-27(32-2)24(28)17-21/h4-11,16-17H,3,12-15,18-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.461 g/mol  logS: -6.56953  SlogP: 6.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915595  Sterimol/B1: 2.28533  Sterimol/B2: 6.0134  Sterimol/B3: 6.14349
  Sterimol/B4: 6.64879  Sterimol/L: 18.4181 
 
 Surface and Volume Properties
  Accessible surface: 775.644  Positive charged surface: 497.747  Negative charged surface: 266.993  Volume: 458.375
  Hydrophobic surface: 735.482  Hydrophilic surface: 40.162
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00715157
CHEMBRIDGE-ZINC02750003