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PUBCHEM-ZINC06161046

 MMsINC code: MMs03572314
Type: Ionized
Formula: C22H29N4O2+
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCC[NH+](C)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H28N4O2/c1-16-7-6-11-26-20(15-24-22(16)26)19(14-21(27)23-10-12-25(2)3)17-8-5-9-18(13-17)28-4/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H,23,27)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -2.44145  SlogP: 1.562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913327  Sterimol/B1: 2.39596  Sterimol/B2: 3.703  Sterimol/B3: 4.87833
  Sterimol/B4: 10.9083  Sterimol/L: 17.8475 
 
 Surface and Volume Properties
  Accessible surface: 703.015  Positive charged surface: 539.753  Negative charged surface: 163.261  Volume: 398.625
  Hydrophobic surface: 580.369  Hydrophilic surface: 122.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03572313
PUBCHEM-ZINC06161046