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CHEMBRIDGE-ZINC04915478

 MMsINC code: MMs00811328
Type: Neutral
Formula: C22H29NO3
SMILES:   O1C(CN(CC1C)CCCCOc1cc(Oc2ccccc2)ccc1)C
InChI:   InChI=1/C22H29NO3/c1-18-16-23(17-19(2)25-18)13-6-7-14-24-21-11-8-12-22(15-21)26-20-9-4-3-5-10-20/h3-5,8-12,15,18-19H,6-7,13-14,16-17H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.4653  SlogP: 4.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291833  Sterimol/B1: 2.71027  Sterimol/B2: 3.50278  Sterimol/B3: 3.52054
  Sterimol/B4: 7.34183  Sterimol/L: 21.4078 
 
 Surface and Volume Properties
  Accessible surface: 694.881  Positive charged surface: 480.645  Negative charged surface: 214.237  Volume: 369.375
  Hydrophobic surface: 633.357  Hydrophilic surface: 61.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00811329
CHEMBRIDGE-ZINC04915478