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ASINEX-ZINC02996892

 MMsINC code: MMs00282997
Type: Neutral
Formula: C26H30N2O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)C1CCCCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H30N2O2/c1-17(2)18-10-12-20(13-11-18)23(28-26(30)21-7-4-3-5-8-21)22-15-14-19-9-6-16-27-24(19)25(22)29/h6,9-17,21,23,29H,3-5,7-8H2,1-2H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.88438  SlogP: 5.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111835  Sterimol/B1: 2.17967  Sterimol/B2: 3.6935  Sterimol/B3: 4.43283
  Sterimol/B4: 13.3977  Sterimol/L: 16.1437 
 
 Surface and Volume Properties
  Accessible surface: 707.796  Positive charged surface: 480.814  Negative charged surface: 221.233  Volume: 409.875
  Hydrophobic surface: 598.079  Hydrophilic surface: 109.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.