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PUBCHEM-ZINC05573034

 MMsINC code: MMs03310748
Type: Ionized
Formula: C23H31N4O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2c(n(nc2)CC[NH+](CC)CC)cc1
InChI:   InChI=1/C23H30N4O4/c1-6-26(7-2)10-11-27-19-9-8-18(12-17(19)15-24-27)25-23(28)16-13-20(29-3)22(31-5)21(14-16)30-4/h8-9,12-15H,6-7,10-11H2,1-5H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -4.21066  SlogP: 2.5055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335651  Sterimol/B1: 3.06103  Sterimol/B2: 3.13008  Sterimol/B3: 4.9187
  Sterimol/B4: 7.88893  Sterimol/L: 22.5162 
 
 Surface and Volume Properties
  Accessible surface: 778.392  Positive charged surface: 605.59  Negative charged surface: 167.06  Volume: 427.875
  Hydrophobic surface: 650.808  Hydrophilic surface: 127.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03310747
PUBCHEM-ZINC05573034