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PUBCHEM-ZINC05887854

 MMsINC code: MMs03430004
Type: Ionized
Formula: C20H30N5O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH+](CC1Cc2c(nc(nc2N)N)CC1)C
InChI:   InChI=1/C20H29N5O3/c1-25(11-13-8-16(26-2)18(28-4)17(9-13)27-3)10-12-5-6-15-14(7-12)19(21)24-20(22)23-15/h8-9,12H,5-7,10-11H2,1-4H3,(H4,21,22,23,24)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -3.08496  SlogP: 0.75294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056616  Sterimol/B1: 2.57605  Sterimol/B2: 3.28265  Sterimol/B3: 4.79789
  Sterimol/B4: 7.78926  Sterimol/L: 20.0803 
 
 Surface and Volume Properties
  Accessible surface: 699.135  Positive charged surface: 605.797  Negative charged surface: 93.3375  Volume: 387
  Hydrophobic surface: 478.797  Hydrophilic surface: 220.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03430003
PUBCHEM-ZINC05887854