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PUBCHEM-ZINC05694829

 MMsINC code: MMs03351101
Type: Neutral
Formula: C23H32N5O2+
SMILES:   O=C1N(CCCCCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1cc(C)c(cc1)C)C
InChI:   InChI=1/C23H31N5O2/c1-5-6-7-8-12-28-21(29)19-20(25(4)23(28)30)24-22-26(13-9-14-27(19)22)18-11-10-16(2)17(3)15-18/h10-11,15H,5-9,12-14H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=28.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -6.39004  SlogP: 4.31954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587666  Sterimol/B1: 2.72754  Sterimol/B2: 5.43194  Sterimol/B3: 5.48478
  Sterimol/B4: 5.85185  Sterimol/L: 21.8559 
 
 Surface and Volume Properties
  Accessible surface: 734.226  Positive charged surface: 562.458  Negative charged surface: 171.768  Volume: 417.125
  Hydrophobic surface: 620.602  Hydrophilic surface: 113.624
 
 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.