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PUBCHEM-ZINC05408347

 MMsINC code: MMs03258897
Type: Ionized
Formula: C26H33N2O3+
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCC[NH+](CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H32N2O3/c1-5-27(6-2)16-7-17-28-23(20-12-8-18(3)9-13-20)22(25(30)26(28)31)24(29)21-14-10-19(4)11-15-21/h8-15,23,30H,5-7,16-17H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.54013  SlogP: 3.29204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.284256  Sterimol/B1: 4.04259  Sterimol/B2: 5.61257  Sterimol/B3: 6.42353
  Sterimol/B4: 8.91317  Sterimol/L: 15.4883 
 
 Surface and Volume Properties
  Accessible surface: 756.458  Positive charged surface: 507.913  Negative charged surface: 248.544  Volume: 442
  Hydrophobic surface: 588.51  Hydrophilic surface: 167.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03258893
PUBCHEM-ZINC05408347