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ASINEX-ZINC00893542

MMsINC code: MMs00210661

Type: Neutral
Formula: C23H35N3
SMILES:   N1(CCN(CC1)CC1CCC=CC1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H35N3/c1-3-7-21(8-4-1)19-24-13-11-23(12-14-24)26-17-15-25(16-18-26)20-22-9-5-2-6-10-22/h1-5,7-8,22-23H,6,9-20H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.554 g/mol  logS: -2.76338  SlogP: 3.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483822  Sterimol/B1: 2.65686  Sterimol/B2: 3.40338  Sterimol/B3: 4.46108
  Sterimol/B4: 5.92627  Sterimol/L: 20.437 
 
 Surface and Volume Properties
  Accessible surface: 665.556  Positive charged surface: 517.877  Negative charged surface: 147.679  Volume: 387.25
  Hydrophobic surface: 627.858  Hydrophilic surface: 37.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00210662
ASINEX-ZINC00893542