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ASINEX-ZINC00798552

 MMsINC code: MMs00169011
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H28N2O3/c27-23(25-17-22-7-4-16-29-22)20-12-14-26(15-13-20)24(28)21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-3,5-6,8-11,20,22H,4,7,12-17H2,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.02785  SlogP: 3.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569661  Sterimol/B1: 2.28086  Sterimol/B2: 3.46464  Sterimol/B3: 3.78321
  Sterimol/B4: 9.42548  Sterimol/L: 19.9495 
 
 Surface and Volume Properties
  Accessible surface: 705.496  Positive charged surface: 465.969  Negative charged surface: 229.928  Volume: 392.375
  Hydrophobic surface: 623.976  Hydrophilic surface: 81.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.