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PUBCHEM-ZINC06225597

 MMsINC code: MMs03620615
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C)c1ccccc1C(N1CCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C20H24N2O3/c1-3-14-10-11-16(21-13-14)19(15-7-4-5-9-18(15)25-2)22-12-6-8-17(22)20(23)24/h4-5,7,9-11,13,17,19H,3,6,8,12H2,1-2H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -3.1933  SlogP: 3.38647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217696  Sterimol/B1: 4.39993  Sterimol/B2: 5.121  Sterimol/B3: 5.25209
  Sterimol/B4: 6.63035  Sterimol/L: 13.9606 
 
 Surface and Volume Properties
  Accessible surface: 573.305  Positive charged surface: 420.84  Negative charged surface: 152.465  Volume: 337.5
  Hydrophobic surface: 495.149  Hydrophilic surface: 78.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.