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IBS-ZINC05207558

MMsINC code: MMs01930557

Type: Neutral
Formula: C20H23N6+
SMILES:   [nH+]1ccn(c1)CCCNC=1n2ncc(c2N=C(C)C=1C)-c1ccccc1
InChI:   InChI=1/C20H22N6/c1-15-16(2)24-20-18(17-7-4-3-5-8-17)13-23-26(20)19(15)22-9-6-11-25-12-10-21-14-25/h3-5,7-8,10,12-14,22H,6,9,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.2315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.446 g/mol  logS: -3.94558  SlogP: 3.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303749  Sterimol/B1: 2.20124  Sterimol/B2: 3.28802  Sterimol/B3: 3.88798
  Sterimol/B4: 8.78448  Sterimol/L: 19.9465 
 
 Surface and Volume Properties
  Accessible surface: 649.654  Positive charged surface: 490.614  Negative charged surface: 159.039  Volume: 356.125
  Hydrophobic surface: 517.72  Hydrophilic surface: 131.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01930558
IBS-ZINC05207558