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NCID-ZINC01685586

 MMsINC code: MMs02318760
Type: Ionized
Formula: C24H26N6O2+2
SMILES:   O=C(Nc1ccc(cc1)CC(=[NH2+])N)c1ccc(cc1)C(=O)Nc1ccc(cc1)CC(=[N
H2+])N
InChI:   InChI=1/C24H24N6O2/c25-21(26)13-15-1-9-19(10-2-15)29-23(31)17-5-7-18(8-6-17)24(32)30-20-11-3-16(4-12-20)14-22(27)28/h1-12H,13-14H2,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.512 g/mol  logS: -6.30478  SlogP: -0.49126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205796  Sterimol/B1: 3.00225  Sterimol/B2: 3.78875  Sterimol/B3: 4.16046
  Sterimol/B4: 5.11413  Sterimol/L: 25.8902 
 
 Surface and Volume Properties
  Accessible surface: 780.163  Positive charged surface: 524.183  Negative charged surface: 255.981  Volume: 420.875
  Hydrophobic surface: 460.277  Hydrophilic surface: 319.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02318759
NCID-ZINC01685586