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ENAMINE-ZINC04476856

 MMsINC code: MMs01540280
Type: Neutral
Formula: C23H29N3O3
SMILES:   O=C1N(CC(=O)NC2C3CC4CC2CC(C3)C4)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O3/c1-13-3-5-18(6-4-13)23(2)21(28)26(22(29)25-23)12-19(27)24-20-16-8-14-7-15(10-16)11-17(20)9-14/h3-6,14-17,20H,7-12H2,1-2H3,(H,24,27)(H,25,29)/t14-,15+,16-,17+,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -5.47713  SlogP: 3.01442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057699  Sterimol/B1: 2.6727  Sterimol/B2: 3.73518  Sterimol/B3: 4.34901
  Sterimol/B4: 5.66615  Sterimol/L: 19.5448 
 
 Surface and Volume Properties
  Accessible surface: 658.171  Positive charged surface: 445.714  Negative charged surface: 212.457  Volume: 382.375
  Hydrophobic surface: 528.289  Hydrophilic surface: 129.882
 
 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.