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PUBCHEM-ZINC05860715

 MMsINC code: MMs03421862
Type: Neutral
Formula: C21H26N5O3+
SMILES:   O=C1[N+](=C2NC(NC(=O)CCC(=O)Nc3ccc(cc3)C(C)C)=CC=C2N1C)C
InChI:   InChI=1/C21H25N5O3/c1-13(2)14-5-7-15(8-6-14)22-18(27)11-12-19(28)23-17-10-9-16-20(24-17)26(4)21(29)25(16)3/h5-10,13H,11-12H2,1-4H3,(H2,22,23,24,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.78362  SlogP: 2.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130541  Sterimol/B1: 2.48151  Sterimol/B2: 4.34423  Sterimol/B3: 4.5904
  Sterimol/B4: 5.33091  Sterimol/L: 23.0903 
 
 Surface and Volume Properties
  Accessible surface: 711.26  Positive charged surface: 516.404  Negative charged surface: 194.856  Volume: 381.25
  Hydrophobic surface: 502.494  Hydrophilic surface: 208.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.