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PUBCHEM-ZINC03634101

 MMsINC code: MMs03028712
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCCN(C)C)C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C20H25NO/c1-21(2)14-7-15-22-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,20H,7,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.21444  SlogP: 3.93834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193594  Sterimol/B1: 2.48969  Sterimol/B2: 4.77183  Sterimol/B3: 5.35688
  Sterimol/B4: 7.81231  Sterimol/L: 13.3129 
 
 Surface and Volume Properties
  Accessible surface: 564.931  Positive charged surface: 415.639  Negative charged surface: 149.293  Volume: 316
  Hydrophobic surface: 557.59  Hydrophilic surface: 7.341
 
 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


MMs03028713
PUBCHEM-ZINC03634101