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ASINEX-ZINC04910460

 MMsINC code: MMs00403534
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O2/c1-4-12-27-17-20(16-24(27)29)25-26-22-8-5-6-9-23(22)28(25)13-7-14-30-21-11-10-18(2)19(3)15-21/h4-6,8-11,15,20H,1,7,12-14,16-17H2,2-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.0279  SlogP: 4.89054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847348  Sterimol/B1: 3.30567  Sterimol/B2: 5.04151  Sterimol/B3: 7.23996
  Sterimol/B4: 8.02112  Sterimol/L: 17.1138 
 
 Surface and Volume Properties
  Accessible surface: 747.15  Positive charged surface: 469.193  Negative charged surface: 277.956  Volume: 414.75
  Hydrophobic surface: 630.462  Hydrophilic surface: 116.688
 
 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: no related molecules available.