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ENAMINE-ZINC04600965

 MMsINC code: MMs01550251
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCC(CC2)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-18-12-14-21(15-13-18)26-22(29)17-28-23(30)25(27-24(28)31,20-10-6-3-7-11-20)16-19-8-4-2-5-9-19/h2-11,18,21H,12-17H2,1H3,(H,26,29)(H,27,31)/t18-,21+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.79069  SlogP: 3.68277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108239  Sterimol/B1: 2.55274  Sterimol/B2: 3.00247  Sterimol/B3: 5.67287
  Sterimol/B4: 8.78142  Sterimol/L: 17.2641 
 
 Surface and Volume Properties
  Accessible surface: 657.112  Positive charged surface: 424.783  Negative charged surface: 232.329  Volume: 413.875
  Hydrophobic surface: 549.116  Hydrophilic surface: 107.996
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.