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CHEMBRIDGE-ZINC02852622

 MMsINC code: MMs00727115
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-7-6-18(12-19(20)21)28-14-17(25)13-24-10-8-15(2)9-11-24/h6-7,12,15,17,25H,5,8-11,13-14H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -3.58183  SlogP: 2.07712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182771  Sterimol/B1: 2.5495  Sterimol/B2: 3.16086  Sterimol/B3: 3.69288
  Sterimol/B4: 9.19671  Sterimol/L: 21.0895 
 
 Surface and Volume Properties
  Accessible surface: 721.663  Positive charged surface: 550.76  Negative charged surface: 164.367  Volume: 401.5
  Hydrophobic surface: 591.858  Hydrophilic surface: 129.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00727114
CHEMBRIDGE-ZINC02852622