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PUBCHEM-ZINC06080308

 MMsINC code: MMs03533028
Type: Ionized
Formula: C24H27N6+
SMILES:   [NH+]1(CCC(CC1)c1nccn1Cc1ncccc1)Cc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C24H26N6/c1-2-10-26-22(3-1)18-29-16-12-27-24(29)21-8-13-28(14-9-21)17-20-4-6-23(7-5-20)30-15-11-25-19-30/h1-7,10-12,15-16,19,21H,8-9,13-14,17-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.522 g/mol  logS: -2.80307  SlogP: 3.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103907  Sterimol/B1: 2.85482  Sterimol/B2: 4.66765  Sterimol/B3: 4.69576
  Sterimol/B4: 8.54698  Sterimol/L: 18.2892 
 
 Surface and Volume Properties
  Accessible surface: 690.271  Positive charged surface: 496.74  Negative charged surface: 193.531  Volume: 409.5
  Hydrophobic surface: 589.517  Hydrophilic surface: 100.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03533027
PUBCHEM-ZINC06080308