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NCID-ZINC05431390

 MMsINC code: MMs02461017
Type: Neutral
Formula: C28H30N4O10
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)N1CC(O)CC1C(OC)=O)C)C(C(=O)N1CC(O)CC
1C(OC)=O)=C(N)C(=O)C=2C
InChI:   InChI=1/C28H30N4O10/c1-11-5-6-15(25(36)31-9-13(33)7-16(31)27(38)40-3)20-23(11)42-24-12(2)22(35)19(29)18(21(24)30-20)26(37)32-10-14(34)8-17(32)28(39)41-4/h5-6,13-14,16-17,33-34H,7-10,29H2,1-4H3/t13-,14+,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=192.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.566 g/mol  logS: -5.08045  SlogP: -0.58738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185268  Sterimol/B1: 1.969  Sterimol/B2: 4.11468  Sterimol/B3: 5.40361
  Sterimol/B4: 13.1506  Sterimol/L: 15.308 
 
 Surface and Volume Properties
  Accessible surface: 840.929  Positive charged surface: 617.927  Negative charged surface: 223.001  Volume: 508.75
  Hydrophobic surface: 595.928  Hydrophilic surface: 245.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.