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IBS-ZINC00730334

 MMsINC code: MMs01757764
Type: Neutral
Formula: C28H32N4O4
SMILES:   O(C(C)C)c1ccc(cc1C)-c1nn(cc1C1NC(=O)NC(C)=C1C(OC(C)C)=O)-c1c
cccc1
InChI:   InChI=1/C28H32N4O4/c1-16(2)35-23-13-12-20(14-18(23)5)25-22(15-32(31-25)21-10-8-7-9-11-21)26-24(27(33)36-17(3)4)19(6)29-28(34)30-26/h7-17,26H,1-6H3,(H2,29,30,34)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.588 g/mol  logS: -6.58634  SlogP: 5.30992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222672  Sterimol/B1: 4.34527  Sterimol/B2: 4.67562  Sterimol/B3: 7.63102
  Sterimol/B4: 9.18873  Sterimol/L: 17.7078 
 
 Surface and Volume Properties
  Accessible surface: 797.018  Positive charged surface: 491.061  Negative charged surface: 305.957  Volume: 479.75
  Hydrophobic surface: 603.505  Hydrophilic surface: 193.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.