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ASINEX-ZINC00631095

 MMsINC code: MMs00143524
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(NCCc1ccccc1)C1CCC(CC1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H30N2O2/c27-23(25-17-15-19-7-3-1-4-8-19)21-11-13-22(14-12-21)24(28)26-18-16-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2,(H,25,27)(H,26,28)/t21-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.0633  SlogP: 3.51054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273715  Sterimol/B1: 2.69419  Sterimol/B2: 3.23731  Sterimol/B3: 4.11921
  Sterimol/B4: 5.88732  Sterimol/L: 24.8661 
 
 Surface and Volume Properties
  Accessible surface: 726.986  Positive charged surface: 478.699  Negative charged surface: 248.288  Volume: 395.125
  Hydrophobic surface: 652.385  Hydrophilic surface: 74.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.