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PUBCHEM-ZINC06247500

 MMsINC code: MMs03637166
Type: Ionized
Formula: C23H31N2O4+
SMILES:   O(C)c1ccc(OC)cc1C([NH+]1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O4/c1-24(2)17-10-8-16(9-11-17)22(25-14-6-5-7-20(25)23(26)27)19-15-18(28-3)12-13-21(19)29-4/h8-13,15,20,22H,5-7,14H2,1-4H3,(H,26,27)/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -3.778  SlogP: 2.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285495  Sterimol/B1: 4.80363  Sterimol/B2: 6.30295  Sterimol/B3: 6.70233
  Sterimol/B4: 6.74809  Sterimol/L: 14.8473 
 
 Surface and Volume Properties
  Accessible surface: 672.779  Positive charged surface: 555.11  Negative charged surface: 117.669  Volume: 406.5
  Hydrophobic surface: 599.343  Hydrophilic surface: 73.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03637165
PUBCHEM-ZINC06247500