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NCID-ZINC01658769

 MMsINC code: MMs02296579
Type: Neutral
Formula: C27H28N2O3
SMILES:   O1CCN(CC1)CCn1c2c(cccc2)c(C(=O)c2c3c(cc(OC)cc3)ccc2)c1C
InChI:   InChI=1/C27H28N2O3/c1-19-26(27(30)23-8-5-6-20-18-21(31-2)10-11-22(20)23)24-7-3-4-9-25(24)29(19)13-12-28-14-16-32-17-15-28/h3-11,18H,12-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -6.07262  SlogP: 4.94112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896618  Sterimol/B1: 2.24701  Sterimol/B2: 3.23951  Sterimol/B3: 6.53592
  Sterimol/B4: 8.26244  Sterimol/L: 20.3573 
 
 Surface and Volume Properties
  Accessible surface: 721.099  Positive charged surface: 485.733  Negative charged surface: 221.756  Volume: 426.5
  Hydrophobic surface: 672.709  Hydrophilic surface: 48.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02296580
NCID-ZINC01658769