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NCID-ZINC01641643

 MMsINC code: MMs02283639
Type: Neutral
Formula: C21H30N2O2
SMILES:   Oc1c(cc(cc1C)Cc1cc(CN(C)C)c(O)c(c1)C)CN(C)C
InChI:   InChI=1/C21H30N2O2/c1-14-7-16(10-18(20(14)24)12-22(3)4)9-17-8-15(2)21(25)19(11-17)13-23(5)6/h7-8,10-11,24-25H,9,12-13H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -2.8412  SlogP: 3.96141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961366  Sterimol/B1: 2.27452  Sterimol/B2: 2.84617  Sterimol/B3: 5.24896
  Sterimol/B4: 9.73203  Sterimol/L: 16.9579 
 
 Surface and Volume Properties
  Accessible surface: 642.087  Positive charged surface: 533.887  Negative charged surface: 108.2  Volume: 368.5
  Hydrophobic surface: 562.356  Hydrophilic surface: 79.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02283640
NCID-ZINC01641643