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PUBCHEM-ZINC05138141

 MMsINC code: MMs03210133
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1ccccc1N(C)C
InChI:   InChI=1/C23H30N2O2/c1-23(2,3)24-16-20(26)17-27-22-13-9-7-11-19(22)15-14-18-10-6-8-12-21(18)25(4)5/h6-13,20,24,26H,16-17H2,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.126 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: 0.0519534  Sterimol/B1: 2.4555  Sterimol/B2: 4.86566  Sterimol/B3: 5.12121
  Sterimol/B4: 8.01627  Sterimol/L: 17.4798 
 
 Surface and Volume Properties
  Accessible surface: 678.77  Positive charged surface: 468.743  Negative charged surface: 210.027  Volume: 396.75
  Hydrophobic surface: 584.626  Hydrophilic surface: 94.144
 
 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


MMs03210134
PUBCHEM-ZINC05138141