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CHEMDIV-ZINC03648932

 MMsINC code: MMs00913890
Type: Neutral
Formula: C24H27N3O
SMILES:   OC(Cn1c2c(nc1C)cccc2)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C24H27N3O/c1-16-11-12-23-20(13-16)19-7-3-5-9-22(19)27(23)15-18(28)14-26-17(2)25-21-8-4-6-10-24(21)26/h4,6,8,10-13,18,28H,3,5,7,9,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -5.02932  SlogP: 5.08048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816421  Sterimol/B1: 2.33177  Sterimol/B2: 3.15704  Sterimol/B3: 4.30214
  Sterimol/B4: 10.317  Sterimol/L: 15.0446 
 
 Surface and Volume Properties
  Accessible surface: 646.739  Positive charged surface: 422.765  Negative charged surface: 218.345  Volume: 382.75
  Hydrophobic surface: 604.392  Hydrophilic surface: 42.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.