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CHEMDIV-ZINC03670296

 MMsINC code: MMs00916504
Type: Neutral
Formula: C21H25N3O3
SMILES:   OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NC(CC)C
InChI:   InChI=1/C21H25N3O3/c1-5-15(4)22-19(25)21(27)17-8-6-7-9-18(17)23-20(26)24(21)16-11-10-13(2)14(3)12-16/h6-12,15,27H,5H2,1-4H3,(H,22,25)(H,23,26)/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -5.09848  SlogP: 3.72684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195775  Sterimol/B1: 2.66201  Sterimol/B2: 3.50806  Sterimol/B3: 4.9603
  Sterimol/B4: 7.87351  Sterimol/L: 14.9965 
 
 Surface and Volume Properties
  Accessible surface: 598.601  Positive charged surface: 370.515  Negative charged surface: 228.086  Volume: 361.375
  Hydrophobic surface: 465.491  Hydrophilic surface: 133.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.