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PUBCHEM-ZINC05797478

 MMsINC code: MMs03390365
Type: Neutral
Formula: C23H26N5O2+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCc1ccccc1)Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C23H25N5O2/c1-15-10-11-18(14-16(15)2)24-22-25-20-19(21(29)27(4)23(30)26(20)3)28(22)13-12-17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3,(H,24,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -5.66321  SlogP: 3.81351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324718  Sterimol/B1: 2.73578  Sterimol/B2: 3.70192  Sterimol/B3: 7.08581
  Sterimol/B4: 7.61726  Sterimol/L: 16.6171 
 
 Surface and Volume Properties
  Accessible surface: 691.894  Positive charged surface: 468.527  Negative charged surface: 223.367  Volume: 398.625
  Hydrophobic surface: 589.434  Hydrophilic surface: 102.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.