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NCID-ZINC04823003

MMsINC code: MMs02409816

Type: Ionized
Formula: C22H31N4O7-
SMILES:   Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)
[O-]
InChI:   InChI=1/C22H32N4O7/c1-10(2)16(21(31)26-9-5-6-14(26)22(32)33)24-20(30)17(12(4)27)25-19(29)13-8-7-11(3)18(28)15(13)23/h7-8,10,12,14,16-17,27-28H,5-6,9,23H2,1-4H3,(H,24,30)(H,25,29)(H,32,33)/p-1/t12-,14-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.511 g/mol  logS: -2.95365  SlogP: -1.35628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725615  Sterimol/B1: 2.90846  Sterimol/B2: 3.34324  Sterimol/B3: 6.04977
  Sterimol/B4: 7.92939  Sterimol/L: 19.863 
 
 Surface and Volume Properties
  Accessible surface: 746.437  Positive charged surface: 466.872  Negative charged surface: 279.565  Volume: 430.125
  Hydrophobic surface: 446.589  Hydrophilic surface: 299.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02409815
NCID-ZINC04823003