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IBS-ZINC06624509

 MMsINC code: MMs01958608
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(CC(=O)NC1CCCC1)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C25H21N3O3/c29-22(27-15-5-1-2-6-15)14-31-16-9-10-21-20(13-16)18-11-12-26-23-17-7-3-4-8-19(17)25(30)28(21)24(18)23/h3-4,7-13,15H,1-2,5-6,14H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.24109  SlogP: 4.296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118931  Sterimol/B1: 3.25565  Sterimol/B2: 3.5768  Sterimol/B3: 3.96656
  Sterimol/B4: 6.80668  Sterimol/L: 22.2719 
 
 Surface and Volume Properties
  Accessible surface: 685.972  Positive charged surface: 423.56  Negative charged surface: 244.909  Volume: 385.375
  Hydrophobic surface: 584.455  Hydrophilic surface: 101.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.