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NCID-ZINC05762744

MMsINC code: MMs02496337

Type: Ionized
Formula: C22H34N6O4+4
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(NCC[NH2+]CC[NH3+])ccc3NCC[NH2+]CC[NH3
+])c(O)cc1
InChI:   InChI=1/C22H30N6O4/c23-5-7-25-9-11-27-13-1-2-14(28-12-10-26-8-6-24)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,25-30H,5-12,23-24H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=178.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.552 g/mol  logS: -1.57306  SlogP: -3.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857459  Sterimol/B1: 2.44685  Sterimol/B2: 2.46183  Sterimol/B3: 3.78778
  Sterimol/B4: 9.81475  Sterimol/L: 23.4621 
 
 Surface and Volume Properties
  Accessible surface: 788.206  Positive charged surface: 653.739  Negative charged surface: 134.468  Volume: 429.25
  Hydrophobic surface: 433.296  Hydrophilic surface: 354.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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MMs02496336
NCID-ZINC05762744