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PUBCHEM-ZINC06923386

 MMsINC code: MMs03903721
Type: Neutral
Formula: C25H25N3O
SMILES:   On1c2c(cccc2)c(C(N2CCCCC2)c2ncccc2)c1-c1ccccc1
InChI:   InChI=1/C25H25N3O/c29-28-22-15-6-5-13-20(22)23(24(28)19-11-3-1-4-12-19)25(21-14-7-8-16-26-21)27-17-9-2-10-18-27/h1,3-8,11-16,25,29H,2,9-10,17-18H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -4.9727  SlogP: 5.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.53525  Sterimol/B1: 2.48938  Sterimol/B2: 3.76853  Sterimol/B3: 8.15504
  Sterimol/B4: 9.55811  Sterimol/L: 13.5709 
 
 Surface and Volume Properties
  Accessible surface: 628.551  Positive charged surface: 397.711  Negative charged surface: 229.056  Volume: 388.5
  Hydrophobic surface: 584.249  Hydrophilic surface: 44.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs03903722
PUBCHEM-ZINC06923386