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MDPI-ZINC04265781

 MMsINC code: MMs02185396
Type: Neutral
Formula: C34H18N2O4
SMILES:   Oc1c2n(c3c1c1c(cc4c(c1)cccc4)cc3)C(=O)C1N(c3c(c4c(cc5c(c4)cc
cc5)cc3)C1=O)C2=O
InChI:   InChI=1/C34H18N2O4/c37-31-27-23-15-19-7-3-1-5-17(19)13-21(23)9-11-25(27)35-29(31)33(39)36-26-12-10-22-14-18-6-2-4-8-20(18)16-24(22)28(26)32(38)30(36)34(35)40/h1-16,29,38H/t29-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.528 g/mol  logS: -11.7252  SlogP: 6.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233229  Sterimol/B1: 2.097  Sterimol/B2: 4.43871  Sterimol/B3: 5.472
  Sterimol/B4: 5.69539  Sterimol/L: 23.9275 
 
 Surface and Volume Properties
  Accessible surface: 757.981  Positive charged surface: 349.182  Negative charged surface: 360.489  Volume: 467.5
  Hydrophobic surface: 621.586  Hydrophilic surface: 136.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02185398
MDPI-ZINC04265781


MMs02185397
MDPI-ZINC04265781