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CHEMBRIDGE-ZINC00677255

 MMsINC code: MMs00639690
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1C(CC)C
InChI:   InChI=1/C25H32N2O3/c1-3-18(2)20-13-8-10-16-23(20)30-17-24(28)27-22-15-9-7-14-21(22)25(29)26-19-11-5-4-6-12-19/h7-10,13-16,18-19H,3-6,11-12,17H2,1-2H3,(H,26,29)(H,27,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.75509  SlogP: 5.2801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375055  Sterimol/B1: 3.31099  Sterimol/B2: 4.06344  Sterimol/B3: 4.98154
  Sterimol/B4: 8.04035  Sterimol/L: 19.4419 
 
 Surface and Volume Properties
  Accessible surface: 746.921  Positive charged surface: 508.725  Negative charged surface: 238.196  Volume: 417.375
  Hydrophobic surface: 641.061  Hydrophilic surface: 105.86
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.