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IBS-ZINC02223426

 MMsINC code: MMs01807778
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(C)c1ccc(cc1)C1=NC=2N(c3c(cccc3)C(=O)C=2C(=O)N1CCOC)C
InChI:   InChI=1/C22H21N3O4/c1-24-17-7-5-4-6-16(17)19(26)18-21(24)23-20(25(22(18)27)12-13-28-2)14-8-10-15(29-3)11-9-14/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.06138  SlogP: 2.4747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0871188  Sterimol/B1: 2.42532  Sterimol/B2: 3.13628  Sterimol/B3: 5.15093
  Sterimol/B4: 8.80398  Sterimol/L: 18.0378 
 
 Surface and Volume Properties
  Accessible surface: 642.098  Positive charged surface: 472.731  Negative charged surface: 169.367  Volume: 366
  Hydrophobic surface: 555.5  Hydrophilic surface: 86.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.