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IFLAB-ZINC04353906

MMsINC code: MMs02045857

Type: Ionized
Formula: C24H29N2O5+
SMILES:   O1c2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C(C)=C(c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C24H28N2O5/c1-16-19-7-8-21(28)20(15-26-11-9-25(10-12-26)13-14-27)23(19)31-24(29)22(16)17-3-5-18(30-2)6-4-17/h3-8,27-28H,9-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.25857  SlogP: 1.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518945  Sterimol/B1: 2.89932  Sterimol/B2: 3.25357  Sterimol/B3: 5.18511
  Sterimol/B4: 6.99257  Sterimol/L: 22.1858 
 
 Surface and Volume Properties
  Accessible surface: 716.848  Positive charged surface: 548.348  Negative charged surface: 168.5  Volume: 414.875
  Hydrophobic surface: 572.258  Hydrophilic surface: 144.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs02045856
IFLAB-ZINC04353906