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PUBCHEM-ZINC03678822

 MMsINC code: MMs03040256
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CCCC)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H26N2O3/c1-3-4-12-28-16-9-7-8-15(13-16)21-22-18(14-20(25-21)23(26)27-2)17-10-5-6-11-19(17)24-22/h5-11,13,20-21,24-25H,3-4,12,14H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.02272  SlogP: 4.21897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485524  Sterimol/B1: 2.3759  Sterimol/B2: 5.54148  Sterimol/B3: 6.51282
  Sterimol/B4: 7.66676  Sterimol/L: 19.4465 
 
 Surface and Volume Properties
  Accessible surface: 689.996  Positive charged surface: 470.61  Negative charged surface: 213.58  Volume: 379.75
  Hydrophobic surface: 599.86  Hydrophilic surface: 90.136
 
 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


MMs03040257
PUBCHEM-ZINC03678822