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NCID-ZINC05840800

 MMsINC code: MMs02505538
Type: Neutral
Formula: C24H31NO3
SMILES:   O1C(OCC1C(OCc1ccccc1)C(NCc1ccccc1)CC=C)(C)C
InChI:   InChI=1/C24H31NO3/c1-4-11-21(25-16-19-12-7-5-8-13-19)23(22-18-27-24(2,3)28-22)26-17-20-14-9-6-10-15-20/h4-10,12-15,21-23,25H,1,11,16-18H2,2-3H3/t21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.87202  SlogP: 4.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379199  Sterimol/B1: 3.32779  Sterimol/B2: 3.90563  Sterimol/B3: 7.53434
  Sterimol/B4: 9.37131  Sterimol/L: 14.6188 
 
 Surface and Volume Properties
  Accessible surface: 687.761  Positive charged surface: 429.523  Negative charged surface: 258.238  Volume: 403.125
  Hydrophobic surface: 583.411  Hydrophilic surface: 104.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02505539
NCID-ZINC05840800