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PUBCHEM-ZINC05844566

 MMsINC code: MMs03412794
Type: Ionized
Formula: C23H29N2O4+
SMILES:   o1c2c(c(C(C)C)c1C(OCC)=O)c(OCCC[NH2+]Cc1cccnc1)ccc2
InChI:   InChI=1/C23H28N2O4/c1-4-27-23(26)22-20(16(2)3)21-18(9-5-10-19(21)29-22)28-13-7-12-25-15-17-8-6-11-24-14-17/h5-6,8-11,14,16,25H,4,7,12-13,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -5.38744  SlogP: 3.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298444  Sterimol/B1: 3.43746  Sterimol/B2: 3.69989  Sterimol/B3: 3.71584
  Sterimol/B4: 7.49807  Sterimol/L: 22.4468 
 
 Surface and Volume Properties
  Accessible surface: 742.923  Positive charged surface: 544.545  Negative charged surface: 194.104  Volume: 404.625
  Hydrophobic surface: 594.502  Hydrophilic surface: 148.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03412793
PUBCHEM-ZINC05844566