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COMGENEX-ZINC06734626

 MMsINC code: MMs01197260
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1C(CN(CC1C)C(=O)CC(c1c2OCOc2ccc1)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C24H26N2O4/c1-15-12-26(13-16(2)30-15)23(27)10-19(18-7-5-9-22-24(18)29-14-28-22)20-11-25-21-8-4-3-6-17(20)21/h3-9,11,15-16,19,25H,10,12-14H2,1-2H3/t15-,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.20177  SlogP: 4.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199773  Sterimol/B1: 3.22661  Sterimol/B2: 4.84361  Sterimol/B3: 6.39196
  Sterimol/B4: 6.53159  Sterimol/L: 16.9828 
 
 Surface and Volume Properties
  Accessible surface: 667.517  Positive charged surface: 454.576  Negative charged surface: 207.807  Volume: 393
  Hydrophobic surface: 518.912  Hydrophilic surface: 148.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.