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NCID-ZINC01563932

 MMsINC code: MMs02225675
Type: Ionized
Formula: C26H34N7+
SMILES:   [NH2+](CCCNc1cc(nc2c1ccc(N)c2)C)CCCNc1cc(nc2c1ccc(N)c2)C
InChI:   InChI=1/C26H33N7/c1-17-13-23(21-7-5-19(27)15-25(21)32-17)30-11-3-9-29-10-4-12-31-24-14-18(2)33-26-16-20(28)6-8-22(24)26/h5-8,13-16,29H,3-4,9-12,27-28H2,1-2H3,(H,30,32)(H,31,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.607 g/mol  logS: -4.16385  SlogP: 3.43184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00426024  Sterimol/B1: 1.98413  Sterimol/B2: 2.38246  Sterimol/B3: 2.43555
  Sterimol/B4: 9.0964  Sterimol/L: 25.6762 
 
 Surface and Volume Properties
  Accessible surface: 845.764  Positive charged surface: 617.355  Negative charged surface: 217.226  Volume: 458.625
  Hydrophobic surface: 628.702  Hydrophilic surface: 217.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02225673
NCID-ZINC01563932