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PUBCHEM-ZINC05985220

 MMsINC code: MMs03477605
Type: Ionized
Formula: C22H33N3O2+2
SMILES:   O(CCC[NH+](C)C)c1cc2c(cc1OC)CC[NH2+]C2c1ncc(cc1)CC
InChI:   InChI=1/C22H31N3O2/c1-5-16-7-8-19(24-15-16)22-18-14-21(27-12-6-11-25(2)3)20(26-4)13-17(18)9-10-23-22/h7-8,13-15,22-23H,5-6,9-12H2,1-4H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -2.79926  SlogP: 0.87034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116352  Sterimol/B1: 2.41409  Sterimol/B2: 2.46855  Sterimol/B3: 6.06907
  Sterimol/B4: 12.0455  Sterimol/L: 16.0849 
 
 Surface and Volume Properties
  Accessible surface: 720.082  Positive charged surface: 622.401  Negative charged surface: 97.6811  Volume: 398
  Hydrophobic surface: 592.246  Hydrophilic surface: 127.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03477604
PUBCHEM-ZINC05985220