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NIH-ZINC06498986

 MMsINC code: MMs02537997
Type: Ionized
Formula: C23H30N3O6+
SMILES:   o1cccc1C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(
OC)=O
InChI:   InChI=1/C23H29N3O6/c1-6-25(7-2)10-11-26-19(15-9-8-12-32-15)17(21(28)22(26)29)20(27)16-13(3)18(23(30)31-5)24-14(16)4/h8-9,12,17,19,24H,6-7,10-11H2,1-5H3/p+1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -3.49216  SlogP: 0.98284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370351  Sterimol/B1: 2.72923  Sterimol/B2: 4.52324  Sterimol/B3: 4.70876
  Sterimol/B4: 6.70073  Sterimol/L: 20.217 
 
 Surface and Volume Properties
  Accessible surface: 726.35  Positive charged surface: 481.48  Negative charged surface: 244.87  Volume: 430.375
  Hydrophobic surface: 507.43  Hydrophilic surface: 218.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02537992
NIH-ZINC06498986