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PUBCHEM-ZINC06458177

 MMsINC code: MMs03744545
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1cc(ccc1)-c1cc2CC(O)C(c2cc1)C(CCCCC(N)=N)C(O)=O
InChI:   InChI=1/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.78488  SlogP: 3.55994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10825  Sterimol/B1: 2.60218  Sterimol/B2: 5.15405  Sterimol/B3: 5.55372
  Sterimol/B4: 7.76998  Sterimol/L: 17.6772 
 
 Surface and Volume Properties
  Accessible surface: 693.144  Positive charged surface: 458.994  Negative charged surface: 223.887  Volume: 388.375
  Hydrophobic surface: 439.917  Hydrophilic surface: 253.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.