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PUBCHEM-ZINC05650873

 MMsINC code: MMs03337174
Type: Neutral
Formula: C24H35NO3
SMILES:   O(C(=O)C(C1CCCCC1)c1ccccc1)C1CC2N(C(CC2OCC)C1)C
InChI:   InChI=1/C24H35NO3/c1-3-27-22-15-19-14-20(16-21(22)25(19)2)28-24(26)23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4,6-7,10-11,18-23H,3,5,8-9,12-16H2,1-2H3/t19-,20+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.548 g/mol  logS: -5.77464  SlogP: 4.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988334  Sterimol/B1: 2.51175  Sterimol/B2: 3.15396  Sterimol/B3: 4.42671
  Sterimol/B4: 10.8654  Sterimol/L: 15.6958 
 
 Surface and Volume Properties
  Accessible surface: 670.619  Positive charged surface: 523.411  Negative charged surface: 147.208  Volume: 400.5
  Hydrophobic surface: 632.809  Hydrophilic surface: 37.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03337175
PUBCHEM-ZINC05650873