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PUBCHEM-ZINC05883528

 MMsINC code: MMs03427463
Type: Ionized
Formula: C24H30N7+
SMILES:   [NH+](CCNc1nc(nc(c1)C)Nc1[nH]c2cc(ccc2n1)-c1ccccc1)(CC)CC
InChI:   InChI=1/C24H29N7/c1-4-31(5-2)14-13-25-22-15-17(3)26-23(29-22)30-24-27-20-12-11-19(16-21(20)28-24)18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H3,25,26,27,28,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.553 g/mol  logS: -6.90665  SlogP: 3.40852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208058  Sterimol/B1: 2.60801  Sterimol/B2: 2.66924  Sterimol/B3: 4.76962
  Sterimol/B4: 7.48645  Sterimol/L: 23.3492 
 
 Surface and Volume Properties
  Accessible surface: 783.701  Positive charged surface: 535.209  Negative charged surface: 244.357  Volume: 431.875
  Hydrophobic surface: 593.827  Hydrophilic surface: 189.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03427462
PUBCHEM-ZINC05883528