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NCID-ZINC01692686

 MMsINC code: MMs02324309
Type: Neutral
Formula: C23H32N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC)C(=O)NC(CC(C)C)CO
InChI:   InChI=1/C23H32N2O3/c1-17(2)13-20(15-26)25-23(27)22(24-3)14-18-9-11-21(12-10-18)28-16-19-7-5-4-6-8-19/h4-12,17,20,22,24,26H,13-16H2,1-3H3,(H,25,27)/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -4.53458  SlogP: 3.18567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612377  Sterimol/B1: 2.76391  Sterimol/B2: 4.22697  Sterimol/B3: 4.90213
  Sterimol/B4: 6.89394  Sterimol/L: 21.0861 
 
 Surface and Volume Properties
  Accessible surface: 728.937  Positive charged surface: 502.673  Negative charged surface: 226.264  Volume: 405.25
  Hydrophobic surface: 605.937  Hydrophilic surface: 123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.