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MDPI-ZINC03846630

 MMsINC code: MMs02180124
Type: Neutral
Formula: C29H25N3O4
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)CC(Nc1ccccc1N)c1c3c(ccc1O)cccc3)ccc
c2
InChI:   InChI=1/C29H25N3O4/c1-32-23-13-7-4-10-19(23)28(35)27(29(32)36)25(34)16-22(31-21-12-6-5-11-20(21)30)26-18-9-3-2-8-17(18)14-15-24(26)33/h2-15,22,31,33,35H,16,30H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=155.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.536 g/mol  logS: -6.60165  SlogP: 5.2812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152078  Sterimol/B1: 3.36348  Sterimol/B2: 3.41379  Sterimol/B3: 6.65565
  Sterimol/B4: 9.09027  Sterimol/L: 16.9251 
 
 Surface and Volume Properties
  Accessible surface: 730.635  Positive charged surface: 446.823  Negative charged surface: 277.54  Volume: 447.375
  Hydrophobic surface: 588.594  Hydrophilic surface: 142.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.