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PUBCHEM-ZINC05139315

 MMsINC code: MMs03211305
Type: Ionized
Formula: C26H29N4O+
SMILES:   O=C(NCC[NH+](CC)CC)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-3-30(4-2)16-15-28-26(31)19-9-11-22(12-10-19)29-24-13-14-27-25-18-21-8-6-5-7-20(21)17-23(24)25/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,27,29)(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -6.14567  SlogP: 3.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313583  Sterimol/B1: 3.18345  Sterimol/B2: 4.66832  Sterimol/B3: 4.86697
  Sterimol/B4: 6.29606  Sterimol/L: 23.1359 
 
 Surface and Volume Properties
  Accessible surface: 751.943  Positive charged surface: 496.738  Negative charged surface: 240.115  Volume: 431.625
  Hydrophobic surface: 622.696  Hydrophilic surface: 129.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03211304
PUBCHEM-ZINC05139315