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PUBCHEM-ZINC05509457

 MMsINC code: MMs03291335
Type: Neutral
Formula: C21H29NO
SMILES:   O(C(c1ccccc1C)c1ccccc1C)CCN(CC)CC
InChI:   InChI=1/C21H29NO/c1-5-22(6-2)15-16-23-21(19-13-9-7-11-17(19)3)20-14-10-8-12-18(20)4/h7-14,21H,5-6,15-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -4.76913  SlogP: 4.84674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283025  Sterimol/B1: 2.83276  Sterimol/B2: 5.608  Sterimol/B3: 5.7169
  Sterimol/B4: 6.45751  Sterimol/L: 14.7297 
 
 Surface and Volume Properties
  Accessible surface: 576.275  Positive charged surface: 390.066  Negative charged surface: 186.209  Volume: 346.5
  Hydrophobic surface: 535.864  Hydrophilic surface: 40.411
 
 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


MMs03291336
PUBCHEM-ZINC05509457