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MDPI-ZINC04267289

 MMsINC code: MMs02186007
Type: Neutral
Formula: C34H30N4O5
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)CC(NC=1C(=O)N(N(C)C=1C)c1ccccc1)c1c
3c(ccc1O)cccc3)cccc2
InChI:   InChI=1/C34H30N4O5/c1-20-31(34(43)38(37(20)3)22-12-5-4-6-13-22)35-25(29-23-14-8-7-11-21(23)17-18-27(29)39)19-28(40)30-32(41)24-15-9-10-16-26(24)36(2)33(30)42/h4-18,25,35,39,41H,19H2,1-3H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=202.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.637 g/mol  logS: -7.51334  SlogP: 5.3016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143335  Sterimol/B1: 2.17516  Sterimol/B2: 3.12582  Sterimol/B3: 7.93711
  Sterimol/B4: 9.99028  Sterimol/L: 20.2542 
 
 Surface and Volume Properties
  Accessible surface: 849.386  Positive charged surface: 535.512  Negative charged surface: 307.985  Volume: 539.75
  Hydrophobic surface: 743.708  Hydrophilic surface: 105.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.