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PUBCHEM-ZINC03678816

 MMsINC code: MMs03040252
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CC(C)C)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H26N2O3/c1-14(2)13-28-16-8-6-7-15(11-16)21-22-18(12-20(25-21)23(26)27-3)17-9-4-5-10-19(17)24-22/h4-11,14,20-21,24-25H,12-13H2,1-3H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.70927  SlogP: 4.07487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129268  Sterimol/B1: 4.31442  Sterimol/B2: 4.4938  Sterimol/B3: 6.7977
  Sterimol/B4: 6.96486  Sterimol/L: 16.0954 
 
 Surface and Volume Properties
  Accessible surface: 678.34  Positive charged surface: 453.542  Negative charged surface: 219.798  Volume: 375.75
  Hydrophobic surface: 561.239  Hydrophilic surface: 117.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03040253
PUBCHEM-ZINC03678816