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PUBCHEM-ZINC04551417

 MMsINC code: MMs03132957
Type: Neutral
Formula: C22H31N3O5
SMILES:   O1CCN(CC1)CC1C(C)(c2ccc(OC)cc2)C(=O)N(CN2CCOCC2)C1=O
InChI:   InChI=1/C22H31N3O5/c1-22(17-3-5-18(28-2)6-4-17)19(15-23-7-11-29-12-8-23)20(26)25(21(22)27)16-24-9-13-30-14-10-24/h3-6,19H,7-16H2,1-2H3/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.506 g/mol  logS: -1.99007  SlogP: 0.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126102  Sterimol/B1: 2.35381  Sterimol/B2: 4.78482  Sterimol/B3: 6.04611
  Sterimol/B4: 7.13398  Sterimol/L: 16.2667 
 
 Surface and Volume Properties
  Accessible surface: 631.554  Positive charged surface: 509.296  Negative charged surface: 122.258  Volume: 399.625
  Hydrophobic surface: 524.68  Hydrophilic surface: 106.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs03132958
PUBCHEM-ZINC04551417