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MAYBRIDGE-ZINC04344395

 MMsINC code: MMs02169785
Type: Ionized
Formula: C20H27N6O3+
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C[NH+]1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H26N6O3/c1-22-18-17(19(28)23(2)20(22)29)26(14-21-18)13-16(27)12-24-8-10-25(11-9-24)15-6-4-3-5-7-15/h3-7,14,16,27H,8-13H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -2.22988  SlogP: -0.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633253  Sterimol/B1: 2.48153  Sterimol/B2: 4.84801  Sterimol/B3: 5.30302
  Sterimol/B4: 5.32578  Sterimol/L: 19.9869 
 
 Surface and Volume Properties
  Accessible surface: 672.485  Positive charged surface: 525.592  Negative charged surface: 146.893  Volume: 386.75
  Hydrophobic surface: 530.291  Hydrophilic surface: 142.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02169784
MAYBRIDGE-ZINC04344395