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ASINEX-ZINC04021424

 MMsINC code: MMs00297071
Type: Tautomer
Formula: C23H30N2
SMILES:   N1(CCN(CC1)C\C=C/c1ccccc1)CCC(C)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-21(23-12-6-3-7-13-23)14-16-25-19-17-24(18-20-25)15-8-11-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3/b11-8-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.35524  SlogP: 4.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531981  Sterimol/B1: 1.969  Sterimol/B2: 3.29566  Sterimol/B3: 5.34349
  Sterimol/B4: 5.86837  Sterimol/L: 20.0264 
 
 Surface and Volume Properties
  Accessible surface: 660.593  Positive charged surface: 448.774  Negative charged surface: 211.819  Volume: 372.5
  Hydrophobic surface: 625.29  Hydrophilic surface: 35.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00297068
ASINEX-ZINC04021424