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PUBCHEM-ZINC05843637

 MMsINC code: MMs03412215
Type: Ionized
Formula: C26H27N2O3-
SMILES:   O1C2C(C=CC(N(CC)CC)=C2)=C(c2c1cc(NCC)cc2)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C26H28N2O3/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30/h7-16,24,27H,4-6H2,1-3H3,(H,29,30)/p-1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.513 g/mol  logS: -5.98242  SlogP: 3.65759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743216  Sterimol/B1: 3.09925  Sterimol/B2: 4.31582  Sterimol/B3: 4.42977
  Sterimol/B4: 11.1997  Sterimol/L: 18.2014 
 
 Surface and Volume Properties
  Accessible surface: 703.921  Positive charged surface: 461.217  Negative charged surface: 242.704  Volume: 420.625
  Hydrophobic surface: 528.27  Hydrophilic surface: 175.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03412214
PUBCHEM-ZINC05843637