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PUBCHEM-ZINC03634100

 MMsINC code: MMs03028710
Type: Neutral
Formula: C24H33NO
SMILES:   O(C(CCCN(CC)CC)C)C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C24H33NO/c1-4-25(5-2)18-10-11-19(3)26-24-22-14-8-6-12-20(22)16-17-21-13-7-9-15-23(21)24/h6-9,12-15,19,24H,4-5,10-11,16-18H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.534 g/mol  logS: -5.39784  SlogP: 5.49714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909006  Sterimol/B1: 3.9002  Sterimol/B2: 3.91203  Sterimol/B3: 4.12015
  Sterimol/B4: 6.85331  Sterimol/L: 15.7839 
 
 Surface and Volume Properties
  Accessible surface: 611.964  Positive charged surface: 431.754  Negative charged surface: 180.21  Volume: 384.625
  Hydrophobic surface: 554.421  Hydrophilic surface: 57.543
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03028711
PUBCHEM-ZINC03634100