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IBS-ZINC06759840

 MMsINC code: MMs01970198
Type: Neutral
Formula: C21H25N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1)CC#N
InChI:   InChI=1/C21H24N6/c1-2-6-18-15-20(26-13-11-25(10-9-22)12-14-26)27-21(24-18)19(16-23-27)17-7-4-3-5-8-17/h3-5,7-8,15-16H,2,6,10-14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.473 g/mol  logS: -4.70633  SlogP: 1.95878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753717  Sterimol/B1: 2.2259  Sterimol/B2: 2.9334  Sterimol/B3: 4.69955
  Sterimol/B4: 10.8564  Sterimol/L: 18.0594 
 
 Surface and Volume Properties
  Accessible surface: 660.675  Positive charged surface: 473.391  Negative charged surface: 187.284  Volume: 375
  Hydrophobic surface: 515.213  Hydrophilic surface: 145.462
 
 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


MMs01970199
IBS-ZINC06759840