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ASINEX-ZINC00880340

 MMsINC code: MMs00205625
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)CC)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-2-17-10-11-22-18(13-17)14-19(23(28)26-22)15-27(16-21-9-6-12-30-21)24(29)25-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,21H,2,6,9,12,15-16H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.6406  SlogP: 4.29757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074843  Sterimol/B1: 3.21988  Sterimol/B2: 4.58542  Sterimol/B3: 6.03334
  Sterimol/B4: 7.1745  Sterimol/L: 16.8971 
 
 Surface and Volume Properties
  Accessible surface: 709.528  Positive charged surface: 482.311  Negative charged surface: 227.217  Volume: 399.5
  Hydrophobic surface: 605.375  Hydrophilic surface: 104.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.