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NCID-ZINC05846527

 MMsINC code: MMs02506825
Type: Neutral
Formula: C30H26N4O4
SMILES:   O1c2n(nc(c2C(C(C#N)=C1\N=C\OCC)c1cc(OC)c(OC)cc1)-c1ccccc1)-c
1ccccc1
InChI:   InChI=1/C30H26N4O4/c1-4-37-19-32-29-23(18-31)26(21-15-16-24(35-2)25(17-21)36-3)27-28(20-11-7-5-8-12-20)33-34(30(27)38-29)22-13-9-6-10-14-22/h5-17,19,26H,4H2,1-3H3/b32-19+/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=146.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.562 g/mol  logS: -8.28363  SlogP: 5.88078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197799  Sterimol/B1: 2.41954  Sterimol/B2: 4.02759  Sterimol/B3: 7.15051
  Sterimol/B4: 10.2636  Sterimol/L: 17.7152 
 
 Surface and Volume Properties
  Accessible surface: 805.93  Positive charged surface: 518.091  Negative charged surface: 287.839  Volume: 484.875
  Hydrophobic surface: 645.036  Hydrophilic surface: 160.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.