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PUBCHEM-ZINC05979857

 MMsINC code: MMs03475230
Type: Ionized
Formula: C22H27N4O4+
SMILES:   o1cc(nc1C1CC[NH2+]CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C22H26N4O4/c1-2-29-22(28)18(11-15-12-24-17-6-4-3-5-16(15)17)25-20(27)19-13-30-21(26-19)14-7-9-23-10-8-14/h3-6,12-14,18,23-24H,2,7-11H2,1H3,(H,25,27)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -3.38945  SlogP: 1.50087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842392  Sterimol/B1: 2.4967  Sterimol/B2: 3.50806  Sterimol/B3: 4.89355
  Sterimol/B4: 9.29576  Sterimol/L: 17.9538 
 
 Surface and Volume Properties
  Accessible surface: 699.384  Positive charged surface: 492.276  Negative charged surface: 205.079  Volume: 398
  Hydrophobic surface: 497.995  Hydrophilic surface: 201.389
 
 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:


MMs03475229
PUBCHEM-ZINC05979857