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CHEMSTAR-ZINC04017585

 MMsINC code: MMs01088209
Type: Neutral
Formula: C25H31N3O3
SMILES:   O=C1N(CC(C1)c1ccccc1)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H31N3O3/c1-18(2)13-22(25(31)26-15-19-9-5-3-6-10-19)27-23(29)17-28-16-21(14-24(28)30)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,31)(H,27,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.06427  SlogP: 3.1162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923848  Sterimol/B1: 2.17886  Sterimol/B2: 2.349  Sterimol/B3: 6.54216
  Sterimol/B4: 8.53555  Sterimol/L: 20.7309 
 
 Surface and Volume Properties
  Accessible surface: 752.647  Positive charged surface: 488.523  Negative charged surface: 264.124  Volume: 426.5
  Hydrophobic surface: 611.783  Hydrophilic surface: 140.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.