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CHEMDIV-ZINC06724115

 MMsINC code: MMs01001730
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(CC)c1cc2c(ncc(C(OCC)=O)c2NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C22H30N2O3/c1-5-26-16-10-11-20-17(12-16)21(18(13-23-20)22(25)27-6-2)24-19-9-7-8-14(3)15(19)4/h10-15,19H,5-9H2,1-4H3,(H,23,24)/t14-,15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -5.04454  SlogP: 5.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099315  Sterimol/B1: 3.91538  Sterimol/B2: 4.31369  Sterimol/B3: 5.07656
  Sterimol/B4: 7.02109  Sterimol/L: 18.0876 
 
 Surface and Volume Properties
  Accessible surface: 652.014  Positive charged surface: 482.031  Negative charged surface: 165.607  Volume: 375.875
  Hydrophobic surface: 517.857  Hydrophilic surface: 134.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.