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IBS-ZINC05204843

 MMsINC code: MMs01929393
Type: Neutral
Formula: C19H26N5+
SMILES:   [NH+](CCNC=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1)(C)C
InChI:   InChI=1/C19H25N5/c1-14(2)17-12-18(20-10-11-23(3)4)24-19(22-17)16(13-21-24)15-8-6-5-7-9-15/h5-9,12-14,20H,10-11H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -3.73572  SlogP: 1.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432995  Sterimol/B1: 2.41985  Sterimol/B2: 2.54302  Sterimol/B3: 4.85415
  Sterimol/B4: 9.079  Sterimol/L: 18.6354 
 
 Surface and Volume Properties
  Accessible surface: 644.033  Positive charged surface: 482.862  Negative charged surface: 161.171  Volume: 346.375
  Hydrophobic surface: 513.346  Hydrophilic surface: 130.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01929394
IBS-ZINC05204843