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CHEMDIV-ZINC04911268

 MMsINC code: MMs00964745
Type: Ionized
Formula: C24H31N4O+
SMILES:   O=C(NCC[NH+](CC)CC)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C24H30N4O/c1-5-28(6-2)12-11-25-24(29)21-16-23(27-22-10-8-7-9-20(21)22)26-19-14-17(3)13-18(4)15-19/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -5.52689  SlogP: 3.24974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522767  Sterimol/B1: 2.4832  Sterimol/B2: 5.92287  Sterimol/B3: 6.14905
  Sterimol/B4: 7.46511  Sterimol/L: 19.5609 
 
 Surface and Volume Properties
  Accessible surface: 748.388  Positive charged surface: 511.414  Negative charged surface: 231.484  Volume: 416.25
  Hydrophobic surface: 621.352  Hydrophilic surface: 127.036
 
 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:


MMs00964744
CHEMDIV-ZINC04911268