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ENAMINE-ZINC02635769

 MMsINC code: MMs01265465
Type: Neutral
Formula: C23H28N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCCc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H28N2O2/c1-15(2)21(25-22(26)18-13-11-16(3)12-14-18)23(27)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-15,20-21H,6,8,10H2,1-3H3,(H,24,27)(H,25,26)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.57701  SlogP: 4.03869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104623  Sterimol/B1: 2.60838  Sterimol/B2: 3.41833  Sterimol/B3: 5.91917
  Sterimol/B4: 6.38369  Sterimol/L: 18.3757 
 
 Surface and Volume Properties
  Accessible surface: 647.268  Positive charged surface: 410.001  Negative charged surface: 237.267  Volume: 373.875
  Hydrophobic surface: 560.703  Hydrophilic surface: 86.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.