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CHEMBLOCK-ZINC04492146

 MMsINC code: MMs00554132
Type: Neutral
Formula: C24H31NO3
SMILES:   O(C(=O)C(Cc1ccc(OC)cc1)c1ccccc1)C1CC(N(C)C(C1)C)C
InChI:   InChI=1/C24H31NO3/c1-17-14-22(15-18(2)25(17)3)28-24(26)23(20-8-6-5-7-9-20)16-19-10-12-21(27-4)13-11-19/h5-13,17-18,22-23H,14-16H2,1-4H3/t17-,18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.68708  SlogP: 4.43587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523356  Sterimol/B1: 2.1946  Sterimol/B2: 4.71472  Sterimol/B3: 5.45938
  Sterimol/B4: 6.20762  Sterimol/L: 19.5151 
 
 Surface and Volume Properties
  Accessible surface: 675.102  Positive charged surface: 488.499  Negative charged surface: 186.603  Volume: 396.375
  Hydrophobic surface: 605.408  Hydrophilic surface: 69.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00554133
CHEMBLOCK-ZINC04492146