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PUBCHEM-ZINC06384815

 MMsINC code: MMs03699110
Type: Neutral
Formula: C21H27NO
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(N(CC)CC)C=C
InChI:   InChI=1/C21H27NO/c1-4-20(22(5-2)6-3)17-23-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h4,7-16,20-21H,1,5-6,17H2,2-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.31752  SlogP: 4.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24989  Sterimol/B1: 3.0216  Sterimol/B2: 5.46063  Sterimol/B3: 5.51736
  Sterimol/B4: 5.82955  Sterimol/L: 13.6509 
 
 Surface and Volume Properties
  Accessible surface: 565.286  Positive charged surface: 363.55  Negative charged surface: 201.735  Volume: 338.625
  Hydrophobic surface: 498.281  Hydrophilic surface: 67.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03699111
PUBCHEM-ZINC06384815