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CHEMDIV-ZINC03615470

 MMsINC code: MMs00911373
Type: Neutral
Formula: C23H29N3O3
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(N(C(=O)CNC(=O)C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O3/c1-15(2)18-10-12-20(13-11-18)25-23(29)22(19-8-6-16(3)7-9-19)26(5)21(28)14-24-17(4)27/h6-13,15,22H,14H2,1-5H3,(H,24,27)(H,25,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -5.57966  SlogP: 3.48822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629332  Sterimol/B1: 1.99926  Sterimol/B2: 3.24386  Sterimol/B3: 3.81321
  Sterimol/B4: 12.4419  Sterimol/L: 19.145 
 
 Surface and Volume Properties
  Accessible surface: 716.751  Positive charged surface: 471.683  Negative charged surface: 245.068  Volume: 401.625
  Hydrophobic surface: 564.147  Hydrophilic surface: 152.604
 
 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.