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CHEMDIV-ZINC04911080

 MMsINC code: MMs00964641
Type: Ionized
Formula: C24H31N4O+
SMILES:   O=C(NCC[NH+](CC)CC)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H30N4O/c1-5-28(6-2)14-13-25-24(29)20-16-23(27-22-10-8-7-9-19(20)22)26-21-12-11-17(3)15-18(21)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(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)=77.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -5.21344  SlogP: 3.24974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029205  Sterimol/B1: 2.18225  Sterimol/B2: 2.81572  Sterimol/B3: 5.17004
  Sterimol/B4: 9.92262  Sterimol/L: 21.045 
 
 Surface and Volume Properties
  Accessible surface: 743.722  Positive charged surface: 497.595  Negative charged surface: 241.272  Volume: 417.75
  Hydrophobic surface: 620.26  Hydrophilic surface: 123.462
 
 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:


MMs00964640
CHEMDIV-ZINC04911080