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CHEMDIV-ZINC06780602

 MMsINC code: MMs01021290
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1c2c(N(CC1C)C(=O)CCC(=O)N1CCN(CC1)c1cccc(C)c1C)cccc2
InChI:   InChI=1/C25H31N3O3/c1-18-7-6-9-21(20(18)3)26-13-15-27(16-14-26)24(29)11-12-25(30)28-17-19(2)31-23-10-5-4-8-22(23)28/h4-10,19H,11-17H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.34281  SlogP: 3.54634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040383  Sterimol/B1: 3.28304  Sterimol/B2: 5.16163  Sterimol/B3: 5.46697
  Sterimol/B4: 5.95242  Sterimol/L: 21.3549 
 
 Surface and Volume Properties
  Accessible surface: 734.772  Positive charged surface: 504.822  Negative charged surface: 229.95  Volume: 421.125
  Hydrophobic surface: 642.427  Hydrophilic surface: 92.345
 
 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.