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PUBCHEM-ZINC06018798

 MMsINC code: MMs03494369
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1cc2[nH]c3C4N(CC5C(C4)C(C(OC)=O)C(O)CC5)CCc3c2cc1
InChI:   InChI=1/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/t12-,16+,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -2.95116  SlogP: 2.75117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941606  Sterimol/B1: 3.80234  Sterimol/B2: 4.30012  Sterimol/B3: 4.55883
  Sterimol/B4: 7.59683  Sterimol/L: 15.9055 
 
 Surface and Volume Properties
  Accessible surface: 633.536  Positive charged surface: 507.928  Negative charged surface: 120.072  Volume: 367.25
  Hydrophobic surface: 537.948  Hydrophilic surface: 95.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03494370
PUBCHEM-ZINC06018798