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NCID-ZINC01718688

 MMsINC code: MMs02343994
Type: Neutral
Formula: C21H30N2O2
SMILES:   Oc1c(cc(cc1C)C)CNCCCNCc1cc(cc(C)c1O)C
InChI:   InChI=1/C21H30N2O2/c1-14-8-16(3)20(24)18(10-14)12-22-6-5-7-23-13-19-11-15(2)9-17(4)21(19)25/h8-11,22-25H,5-7,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -3.40687  SlogP: 4.13378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545054  Sterimol/B1: 2.31802  Sterimol/B2: 3.20997  Sterimol/B3: 4.51705
  Sterimol/B4: 7.25358  Sterimol/L: 19.5687 
 
 Surface and Volume Properties
  Accessible surface: 696.106  Positive charged surface: 491.489  Negative charged surface: 204.616  Volume: 367
  Hydrophobic surface: 593.491  Hydrophilic surface: 102.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs02343995
NCID-ZINC01718688