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IBS-ZINC02112050

 MMsINC code: MMs01787789
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C1=O)c1cc(ccc1)C(=O)C
)C
InChI:   InChI=1/C23H21N3O4/c1-13(27)14-5-4-6-15(11-14)26-21(28)23(2)20-17(9-10-25(23)22(26)29)18-12-16(30-3)7-8-19(18)24-20/h4-8,11-12,24H,9-10H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.83681  SlogP: 3.93067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871301  Sterimol/B1: 2.57231  Sterimol/B2: 3.2927  Sterimol/B3: 5.05912
  Sterimol/B4: 8.3617  Sterimol/L: 18.7161 
 
 Surface and Volume Properties
  Accessible surface: 646.652  Positive charged surface: 402.036  Negative charged surface: 238.37  Volume: 371
  Hydrophobic surface: 514.021  Hydrophilic surface: 132.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.