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ASINEX-ZINC04981832

 MMsINC code: MMs00421404
Type: Neutral
Formula: C20H29N3O3
SMILES:   O1CCCC1CNC(=O)C1(NC(=O)NCc2ccccc2)CCCCC1
InChI:   InChI=1/C20H29N3O3/c24-18(21-15-17-10-7-13-26-17)20(11-5-2-6-12-20)23-19(25)22-14-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2,(H,21,24)(H2,22,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.71096  SlogP: 2.7503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117713  Sterimol/B1: 2.94756  Sterimol/B2: 3.31621  Sterimol/B3: 4.27023
  Sterimol/B4: 10.3849  Sterimol/L: 16.3893 
 
 Surface and Volume Properties
  Accessible surface: 664.198  Positive charged surface: 481.606  Negative charged surface: 182.592  Volume: 361.75
  Hydrophobic surface: 588.695  Hydrophilic surface: 75.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.