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CHEMDIV-ZINC06940613

 MMsINC code: MMs01066018
Type: Ionized
Formula: C22H31N2O5+
SMILES:   O1c2c(c3c(oc(C(=O)NCCC[NH+]4CCOCC4)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C22H30N2O5/c1-14-18-16(5-6-17-19(18)15(25)13-22(2,3)29-17)28-20(14)21(26)23-7-4-8-24-9-11-27-12-10-24/h5-6,15,25H,4,7-13H2,1-3H3,(H,23,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -4.48291  SlogP: 1.46622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458725  Sterimol/B1: 2.29929  Sterimol/B2: 2.90211  Sterimol/B3: 5.43114
  Sterimol/B4: 6.58183  Sterimol/L: 21.3355 
 
 Surface and Volume Properties
  Accessible surface: 705.237  Positive charged surface: 549.162  Negative charged surface: 150.398  Volume: 395.375
  Hydrophobic surface: 550.734  Hydrophilic surface: 154.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01066017
CHEMDIV-ZINC06940613