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PUBCHEM-ZINC05892711

 MMsINC code: MMs03432497
Type: Neutral
Formula: C21H26N5O2+
SMILES:   O=C1N(CC=C)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C21H25N5O2/c1-5-11-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(3)13-26(17)20)16-9-7-15(6-2)8-10-16/h5,7-10,14H,1,6,11-13H2,2-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.0547  SlogP: 3.11677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536819  Sterimol/B1: 2.74805  Sterimol/B2: 3.53604  Sterimol/B3: 3.74431
  Sterimol/B4: 9.68731  Sterimol/L: 17.7875 
 
 Surface and Volume Properties
  Accessible surface: 664.912  Positive charged surface: 477.191  Negative charged surface: 187.721  Volume: 375.75
  Hydrophobic surface: 477.6  Hydrophilic surface: 187.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.