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ASINEX-ZINC03905736

 MMsINC code: MMs00294310
Type: Neutral
Formula: C24H35N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CN1CCCCCC1
InChI:   InChI=1/C24H35N3O/c1-18-9-10-22-21(15-18)20-7-6-8-23-24(20)27(22)14-13-26(23)17-19(28)16-25-11-4-2-3-5-12-25/h9-10,15,19,23,28H,2-8,11-14,16-17H2,1H3/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -3.4546  SlogP: 4.24149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625426  Sterimol/B1: 3.48672  Sterimol/B2: 3.50216  Sterimol/B3: 4.95009
  Sterimol/B4: 6.81792  Sterimol/L: 19.9249 
 
 Surface and Volume Properties
  Accessible surface: 673.962  Positive charged surface: 525.311  Negative charged surface: 143.259  Volume: 399.25
  Hydrophobic surface: 643.083  Hydrophilic surface: 30.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00294311
ASINEX-ZINC03905736