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CHEMDIV-ZINC06772885

 MMsINC code: MMs01020506
Type: Ionized
Formula: C21H23N6O+
SMILES:   O=C(NCCc1[nH+]c[nH]c1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N6O/c1-13-4-6-17(7-5-13)27-20-19(15(3)26-27)18(10-14(2)25-20)21(28)23-9-8-16-11-22-12-24-16/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.17334  SlogP: 2.46043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148025  Sterimol/B1: 2.68276  Sterimol/B2: 3.36829  Sterimol/B3: 4.98057
  Sterimol/B4: 6.14518  Sterimol/L: 21.3931 
 
 Surface and Volume Properties
  Accessible surface: 689.627  Positive charged surface: 497.074  Negative charged surface: 186.864  Volume: 374
  Hydrophobic surface: 537.689  Hydrophilic surface: 151.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01020505
CHEMDIV-ZINC06772885