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CHEMDIV-ZINC03655838

 MMsINC code: MMs00914983
Type: Ionized
Formula: C21H27N2O5+
SMILES:   o1cccc1C[NH2+]CC(O)COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C21H26N2O5/c1-4-26-21(25)20-14(2)23(3)19-8-7-16(10-18(19)20)28-13-15(24)11-22-12-17-6-5-9-27-17/h5-10,15,22,24H,4,11-13H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -3.70098  SlogP: 2.38532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017041  Sterimol/B1: 2.36442  Sterimol/B2: 2.53754  Sterimol/B3: 3.79691
  Sterimol/B4: 9.59178  Sterimol/L: 20.6899 
 
 Surface and Volume Properties
  Accessible surface: 714.973  Positive charged surface: 490.451  Negative charged surface: 218.842  Volume: 378.875
  Hydrophobic surface: 589.733  Hydrophilic surface: 125.24
 
 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:


MMs00914982
CHEMDIV-ZINC03655838