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CHEMBRIDGE-ZINC02761838

 MMsINC code: MMs00715680
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(CNC(=O)c1ccc(OCC)cc1)C
InChI:   InChI=1/C21H26N2O4/c1-4-26-18-10-6-16(7-11-18)20(24)22-14-15(3)23-21(25)17-8-12-19(13-9-17)27-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.55387  SlogP: 3.0323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925932  Sterimol/B1: 2.53524  Sterimol/B2: 3.43774  Sterimol/B3: 4.56317
  Sterimol/B4: 11.6629  Sterimol/L: 16.7569 
 
 Surface and Volume Properties
  Accessible surface: 703.813  Positive charged surface: 453.523  Negative charged surface: 250.29  Volume: 371
  Hydrophobic surface: 551.508  Hydrophilic surface: 152.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.