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PUBCHEM-ZINC05892605

 MMsINC code: MMs03432436
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0738 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: 0.0596047  Sterimol/B1: 2.71218  Sterimol/B2: 3.61371  Sterimol/B3: 3.65809
  Sterimol/B4: 9.70701  Sterimol/L: 17.5642 
 
 Surface and Volume Properties
  Accessible surface: 665.784  Positive charged surface: 481.427  Negative charged surface: 184.357  Volume: 376.25
  Hydrophobic surface: 479.488  Hydrophilic surface: 186.296
 
 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.