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PUBCHEM-ZINC05846620

 MMsINC code: MMs03414022
Type: Ionized
Formula: C24H29N2O5+
SMILES:   Oc1c2c(c(C)c(C)c1C)C(=O)c1c(c(O)c(NC(=O)CC[NH+](CC)CC)cc1)C2
=O
InChI:   InChI=1/C24H28N2O5/c1-6-26(7-2)11-10-17(27)25-16-9-8-15-19(23(16)30)24(31)20-18(22(15)29)13(4)12(3)14(5)21(20)28/h8-9,28,30H,6-7,10-11H2,1-5H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.88134  SlogP: 2.05176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024665  Sterimol/B1: 2.45683  Sterimol/B2: 2.95163  Sterimol/B3: 5.30463
  Sterimol/B4: 6.71471  Sterimol/L: 20.9721 
 
 Surface and Volume Properties
  Accessible surface: 710.002  Positive charged surface: 488.433  Negative charged surface: 221.569  Volume: 411.125
  Hydrophobic surface: 510.553  Hydrophilic surface: 199.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03414021
PUBCHEM-ZINC05846620