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CHEMDIV-ZINC04077512

 MMsINC code: MMs00925103
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1CCOC12CCN(CC2)C(=O)C1C2N(CCc3c2cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C25H26N2O4/c28-23-20-8-4-3-7-19(20)21(22-18-6-2-1-5-17(18)9-12-27(22)23)24(29)26-13-10-25(11-14-26)30-15-16-31-25/h1-8,21-22H,9-16H2/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -4.54426  SlogP: 2.98437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315588  Sterimol/B1: 2.097  Sterimol/B2: 3.77807  Sterimol/B3: 5.97122
  Sterimol/B4: 9.41548  Sterimol/L: 15.038 
 
 Surface and Volume Properties
  Accessible surface: 620.855  Positive charged surface: 421.387  Negative charged surface: 199.468  Volume: 390.75
  Hydrophobic surface: 562.375  Hydrophilic surface: 58.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.