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COMGENEX-ZINC06835201

 MMsINC code: MMs01214067
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCCCC2)C(=O)NC(CC)C
InChI:   InChI=1/C21H30N2O4/c1-4-15(2)22-19(24)18-14-27-21(11-6-5-7-12-21)23(18)20(25)16-9-8-10-17(13-16)26-3/h8-10,13,15,18H,4-7,11-12,14H2,1-3H3,(H,22,24)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.32274  SlogP: 3.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112615  Sterimol/B1: 2.3181  Sterimol/B2: 3.33032  Sterimol/B3: 4.47739
  Sterimol/B4: 11.7195  Sterimol/L: 13.6127 
 
 Surface and Volume Properties
  Accessible surface: 587.135  Positive charged surface: 445.567  Negative charged surface: 141.568  Volume: 363.25
  Hydrophobic surface: 514.073  Hydrophilic surface: 73.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.