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CHEMDIV-ZINC06772862

 MMsINC code: MMs01020478
Type: Ionized
Formula: C19H25N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(C)c(CCC(=O)NCCc3[nH+]c[nH]c3)c(c12)C)C
InChI:   InChI=1/C19H24N6O3/c1-11-14(5-6-15(26)21-8-7-13-9-20-10-22-13)12(2)23-17-16(11)18(27)25(4)19(28)24(17)3/h9-10H,5-8H2,1-4H3,(H,20,22)(H,21,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.25072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -2.21799  SlogP: 0.77388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049505  Sterimol/B1: 2.13082  Sterimol/B2: 3.15252  Sterimol/B3: 4.55356
  Sterimol/B4: 7.33582  Sterimol/L: 18.6911 
 
 Surface and Volume Properties
  Accessible surface: 656.487  Positive charged surface: 555.609  Negative charged surface: 100.878  Volume: 364.375
  Hydrophobic surface: 456.146  Hydrophilic surface: 200.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01020477
CHEMDIV-ZINC06772862