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PUBCHEM-ZINC02017204

 MMsINC code: MMs02853031
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCN(C)C)C1c2c(cccc2)C(c2c1cccc2)(C)C
InChI:   InChI=1/C20H25NO/c1-20(2)17-11-7-5-9-15(17)19(22-14-13-21(3)4)16-10-6-8-12-18(16)20/h5-12,19H,13-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.66819  SlogP: 4.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194096  Sterimol/B1: 3.56408  Sterimol/B2: 4.24696  Sterimol/B3: 5.7365
  Sterimol/B4: 6.4678  Sterimol/L: 12.9215 
 
 Surface and Volume Properties
  Accessible surface: 555.073  Positive charged surface: 391.12  Negative charged surface: 163.953  Volume: 316.5
  Hydrophobic surface: 518.348  Hydrophilic surface: 36.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02853032
PUBCHEM-ZINC02017204