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PUBCHEM-ZINC05389721

 MMsINC code: MMs03255524
Type: Neutral
Formula: C24H32N2O
SMILES:   OC(C(C)C)C1C=C(C)C(NC1(Cc1ncc(cc1)C)C)c1ccccc1
InChI:   InChI=1/C24H32N2O/c1-16(2)23(27)21-13-18(4)22(19-9-7-6-8-10-19)26-24(21,5)14-20-12-11-17(3)15-25-20/h6-13,15-16,21-23,26-27H,14H2,1-5H3/t21-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.533 g/mol  logS: -3.29351  SlogP: 4.71059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204713  Sterimol/B1: 3.95976  Sterimol/B2: 4.76502  Sterimol/B3: 5.50503
  Sterimol/B4: 7.76172  Sterimol/L: 14.8313 
 
 Surface and Volume Properties
  Accessible surface: 641.672  Positive charged surface: 419.779  Negative charged surface: 221.893  Volume: 388.5
  Hydrophobic surface: 567.905  Hydrophilic surface: 73.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03255525
PUBCHEM-ZINC05389721