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PUBCHEM-ZINC05421142

 MMsINC code: MMs03264179
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O2/c1-23(2,3)24-16-21(26)17-27-22-9-7-6-8-19(22)13-10-18-11-14-20(15-12-18)25(4)5/h6-9,11-12,14-15,21,24,26H,16-17H2,1-5H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.5784  SlogP: 3.28021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252174  Sterimol/B1: 2.37905  Sterimol/B2: 4.06015  Sterimol/B3: 4.86195
  Sterimol/B4: 9.9993  Sterimol/L: 19.0077 
 
 Surface and Volume Properties
  Accessible surface: 723.167  Positive charged surface: 497.884  Negative charged surface: 225.283  Volume: 398.25
  Hydrophobic surface: 615.365  Hydrophilic surface: 107.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03264180
PUBCHEM-ZINC05421142