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CHEMDIV-ZINC06794267

 MMsINC code: MMs01024720
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1cc2n(Cc3ccccc3C)c(C(O)=O)c(c2cc1)CNC(CC)C
InChI:   InChI=1/C23H28N2O3/c1-5-16(3)24-13-20-19-11-10-18(28-4)12-21(19)25(22(20)23(26)27)14-17-9-7-6-8-15(17)2/h6-12,16,24H,5,13-14H2,1-4H3,(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.58  SlogP: 5.12572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189612  Sterimol/B1: 2.6359  Sterimol/B2: 5.7075  Sterimol/B3: 6.07459
  Sterimol/B4: 8.14184  Sterimol/L: 13.7207 
 
 Surface and Volume Properties
  Accessible surface: 639.578  Positive charged surface: 443.1  Negative charged surface: 191.063  Volume: 383.5
  Hydrophobic surface: 509.04  Hydrophilic surface: 130.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.