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CHEMDIV-ZINC03625769

 MMsINC code: MMs00911841
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CCOC12CCN(CC2)C(C(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C22H32N2O3/c1-17-7-9-18(10-8-17)20(21(25)23-19-5-3-2-4-6-19)24-13-11-22(12-14-24)26-15-16-27-22/h7-10,19-20H,2-6,11-16H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.41642  SlogP: 3.41942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723485  Sterimol/B1: 2.03447  Sterimol/B2: 3.292  Sterimol/B3: 4.01304
  Sterimol/B4: 11.6006  Sterimol/L: 16.6964 
 
 Surface and Volume Properties
  Accessible surface: 663.17  Positive charged surface: 513.229  Negative charged surface: 149.941  Volume: 378.125
  Hydrophobic surface: 630.966  Hydrophilic surface: 32.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00911842
CHEMDIV-ZINC03625769