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IBS-ZINC02342238

 MMsINC code: MMs01837688
Type: Neutral
Formula: C25H31N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2nc3nc(cc(c3c2N=C(C=1)C)C)C)Cc1ccc(cc1C)C
InChI:   InChI=1/C25H30N6/c1-16-6-7-21(17(2)12-16)15-29-8-10-30(11-9-29)22-14-20(5)27-25-23-18(3)13-19(4)26-24(23)28-31(22)25/h6-7,12-14H,8-11,15H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.565 g/mol  logS: -6.51424  SlogP: 3.23648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043731  Sterimol/B1: 2.39872  Sterimol/B2: 4.30238  Sterimol/B3: 4.77967
  Sterimol/B4: 8.9816  Sterimol/L: 18.0303 
 
 Surface and Volume Properties
  Accessible surface: 735.86  Positive charged surface: 515.586  Negative charged surface: 215.218  Volume: 432.625
  Hydrophobic surface: 667.572  Hydrophilic surface: 68.288
 
 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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Ions/Tautomers related molecules


MMs01837689
IBS-ZINC02342238