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ASINEX-ZINC04886254

 MMsINC code: MMs00394289
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC1CC2N(C(C1)CC2)Cc1ccc(OC)cc1
InChI:   InChI=1/C24H30N2O3/c1-3-29-23-12-6-18(7-13-23)24(27)25-19-14-20-8-9-21(15-19)26(20)16-17-4-10-22(28-2)11-5-17/h4-7,10-13,19-21H,3,8-9,14-16H2,1-2H3,(H,25,27)/t19-,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.72953  SlogP: 4.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708614  Sterimol/B1: 2.35515  Sterimol/B2: 3.60509  Sterimol/B3: 4.43493
  Sterimol/B4: 7.92497  Sterimol/L: 20.565 
 
 Surface and Volume Properties
  Accessible surface: 682.905  Positive charged surface: 479.119  Negative charged surface: 203.787  Volume: 396.375
  Hydrophobic surface: 603.093  Hydrophilic surface: 79.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394290
ASINEX-ZINC04886254