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CHEMBRIDGE-ZINC01179512

 MMsINC code: MMs00681669
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C23H30N2O3/c1-17-4-6-18(7-5-17)15-24-23(26)19-10-12-25(13-11-19)16-20-8-9-21(27-2)14-22(20)28-3/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.08034  SlogP: 4.07342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808647  Sterimol/B1: 2.44878  Sterimol/B2: 4.38623  Sterimol/B3: 4.61696
  Sterimol/B4: 8.59586  Sterimol/L: 19.5246 
 
 Surface and Volume Properties
  Accessible surface: 708.046  Positive charged surface: 524.331  Negative charged surface: 183.715  Volume: 392.5
  Hydrophobic surface: 645.748  Hydrophilic surface: 62.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00681670
CHEMBRIDGE-ZINC01179512