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CHEMDIV-ZINC04672814

 MMsINC code: MMs00941247
Type: Neutral
Formula: C25H38N2O4
SMILES:   O(C(C)C)c1ccc(cc1OC)C1N(CCCC)C(=O)CN(C1=O)C1CCC(CC1)C
InChI:   InChI=1/C25H38N2O4/c1-6-7-14-26-23(28)16-27(20-11-8-18(4)9-12-20)25(29)24(26)19-10-13-21(31-17(2)3)22(15-19)30-5/h10,13,15,17-18,20,24H,6-9,11-12,14,16H2,1-5H3/t18-,20+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.589 g/mol  logS: -5.42618  SlogP: 4.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311406  Sterimol/B1: 2.42598  Sterimol/B2: 2.9224  Sterimol/B3: 8.32497
  Sterimol/B4: 9.85863  Sterimol/L: 14.0365 
 
 Surface and Volume Properties
  Accessible surface: 714.479  Positive charged surface: 539.726  Negative charged surface: 174.753  Volume: 438.875
  Hydrophobic surface: 559.283  Hydrophilic surface: 155.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.