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ASINEX-ZINC04926404

 MMsINC code: MMs00404696
Type: Neutral
Formula: C24H33N3O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C24H33N3O3/c1-5-29-20-10-11-23(30-6-2)21(16-20)25-24(28)17-26-12-14-27(15-13-26)22-9-7-8-18(3)19(22)4/h7-11,16H,5-6,12-15,17H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -4.74502  SlogP: 3.86154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437775  Sterimol/B1: 2.04267  Sterimol/B2: 3.71694  Sterimol/B3: 4.58143
  Sterimol/B4: 11.765  Sterimol/L: 19.2567 
 
 Surface and Volume Properties
  Accessible surface: 758.333  Positive charged surface: 562.208  Negative charged surface: 196.125  Volume: 423.875
  Hydrophobic surface: 658.587  Hydrophilic surface: 99.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00404697
ASINEX-ZINC04926404