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ENAMINE-ZINC06657748

 MMsINC code: MMs01694922
Type: Neutral
Formula: C24H31N3O2
SMILES:   OC(CCC(=O)NCCc1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2)C
InChI:   InChI=1/C24H31N3O2/c1-17(2)20-11-9-19(10-12-20)16-27-22-7-5-4-6-21(22)26-23(27)14-15-25-24(29)13-8-18(3)28/h4-7,9-12,17-18,28H,8,13-16H2,1-3H3,(H,25,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.21863  SlogP: 4.29407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493194  Sterimol/B1: 2.21041  Sterimol/B2: 3.29491  Sterimol/B3: 4.19958
  Sterimol/B4: 12.1474  Sterimol/L: 19.237 
 
 Surface and Volume Properties
  Accessible surface: 738.642  Positive charged surface: 497.744  Negative charged surface: 240.898  Volume: 411.375
  Hydrophobic surface: 552.284  Hydrophilic surface: 186.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.