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ASINEX-ZINC01353088

 MMsINC code: MMs00243350
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O4/c1-16-5-10-22-17(12-16)13-18(23(28)26-22)14-27(15-21-4-3-11-31-21)24(29)25-19-6-8-20(30-2)9-7-19/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.17576  SlogP: 4.05222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967152  Sterimol/B1: 3.48038  Sterimol/B2: 3.8618  Sterimol/B3: 4.49023
  Sterimol/B4: 11.6645  Sterimol/L: 16.0938 
 
 Surface and Volume Properties
  Accessible surface: 727.118  Positive charged surface: 512.549  Negative charged surface: 214.57  Volume: 407.125
  Hydrophobic surface: 633.463  Hydrophilic surface: 93.655
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.