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NCID-ZINC05759917

 MMsINC code: MMs02495745
Type: Neutral
Formula: C22H29N3O6
SMILES:   O(C)c1c(cccc1OC)C(=O)NCCNCCNC(=O)c1cccc(OC)c1OC
InChI:   InChI=1/C22H29N3O6/c1-28-17-9-5-7-15(19(17)30-3)21(26)24-13-11-23-12-14-25-22(27)16-8-6-10-18(29-2)20(16)31-4/h5-10,23H,11-14H2,1-4H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.489 g/mol  logS: -3.43994  SlogP: 1.4704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00733967  Sterimol/B1: 2.72389  Sterimol/B2: 2.79728  Sterimol/B3: 4.1739
  Sterimol/B4: 5.80658  Sterimol/L: 26.511 
 
 Surface and Volume Properties
  Accessible surface: 782.075  Positive charged surface: 624.331  Negative charged surface: 157.744  Volume: 416
  Hydrophobic surface: 675.545  Hydrophilic surface: 106.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02495746
NCID-ZINC05759917