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NCID-ZINC05064693

 MMsINC code: MMs02436191
Type: Neutral
Formula: C22H30N2O3
SMILES:   O1CCN(CC1)CCC(CNC(OCC)=O)(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H30N2O3/c1-3-27-21(25)23-17-22(2,11-12-24-13-15-26-16-14-24)20-10-6-8-18-7-4-5-9-19(18)20/h4-10H,3,11-17H2,1-2H3,(H,23,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -4.34186  SlogP: 3.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165961  Sterimol/B1: 3.59556  Sterimol/B2: 4.22663  Sterimol/B3: 5.69607
  Sterimol/B4: 7.35225  Sterimol/L: 18.0639 
 
 Surface and Volume Properties
  Accessible surface: 658.759  Positive charged surface: 479.047  Negative charged surface: 175.612  Volume: 374.875
  Hydrophobic surface: 556.134  Hydrophilic surface: 102.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02436192
NCID-ZINC05064693