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PUBCHEM-ZINC05892546

 MMsINC code: MMs03432412
Type: Neutral
Formula: C20H25N6O3+
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C20H24N6O3/c1-4-13-5-7-14(8-6-13)24-9-12(2)10-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)11-15(21)27/h5-8,12H,4,9-11H2,1-3H3,(H2,21,27)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.459 g/mol  logS: -4.83703  SlogP: 1.41607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576805  Sterimol/B1: 3.00764  Sterimol/B2: 3.63818  Sterimol/B3: 3.65744
  Sterimol/B4: 9.49131  Sterimol/L: 17.9689 
 
 Surface and Volume Properties
  Accessible surface: 664.312  Positive charged surface: 484.19  Negative charged surface: 180.122  Volume: 371.625
  Hydrophobic surface: 422.759  Hydrophilic surface: 241.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.