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PUBCHEM-ZINC06511891

 MMsINC code: MMs03776784
Type: Ionized
Formula: C26H30N3O5+
SMILES:   OC=1N2CCCc3c2c(ccc3)C(=O)C=1C(=O)Nc1ccc(cc1)C(OCC[NH+](CC)CC
)=O
InChI:   InChI=1/C26H29N3O5/c1-3-28(4-2)15-16-34-26(33)18-10-12-19(13-11-18)27-24(31)21-23(30)20-9-5-7-17-8-6-14-29(22(17)20)25(21)32/h5,7,9-13,32H,3-4,6,8,14-16H2,1-2H3,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -5.30321  SlogP: 2.12527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0176125  Sterimol/B1: 2.5582  Sterimol/B2: 4.26191  Sterimol/B3: 5.03059
  Sterimol/B4: 6.87334  Sterimol/L: 21.5279 
 
 Surface and Volume Properties
  Accessible surface: 766.203  Positive charged surface: 521.602  Negative charged surface: 244.6  Volume: 445.5
  Hydrophobic surface: 583.581  Hydrophilic surface: 182.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03776783
PUBCHEM-ZINC06511891