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CHEMDIV-ZINC05054045

 MMsINC code: MMs00983921
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(C(=O)c1c(C)c(n(CC(=O)NC2CCCCC2C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C24H32N2O3/c1-5-29-24(28)22-17(3)23(19-12-7-6-8-13-19)26(18(22)4)15-21(27)25-20-14-10-9-11-16(20)2/h6-8,12-13,16,20H,5,9-11,14-15H2,1-4H3,(H,25,27)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -5.14557  SlogP: 4.90994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905562  Sterimol/B1: 2.29333  Sterimol/B2: 2.82037  Sterimol/B3: 6.02406
  Sterimol/B4: 10.1086  Sterimol/L: 16.8857 
 
 Surface and Volume Properties
  Accessible surface: 690.003  Positive charged surface: 454.229  Negative charged surface: 235.775  Volume: 409.5
  Hydrophobic surface: 592.237  Hydrophilic surface: 97.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.