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PUBCHEM-ZINC03613202

 MMsINC code: MMs03022308
Type: Neutral
Formula: C18H24N2O3
SMILES:   O=C1N(CCN(CCO)C)C(=O)CC12CCCc1c2cccc1
InChI:   InChI=1/C18H24N2O3/c1-19(11-12-21)9-10-20-16(22)13-18(17(20)23)8-4-6-14-5-2-3-7-15(14)18/h2-3,5,7,21H,4,6,8-13H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.56334  SlogP: 0.94367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164339  Sterimol/B1: 2.9391  Sterimol/B2: 3.68227  Sterimol/B3: 4.67398
  Sterimol/B4: 6.60943  Sterimol/L: 13.8413 
 
 Surface and Volume Properties
  Accessible surface: 558.985  Positive charged surface: 400.763  Negative charged surface: 158.222  Volume: 312.125
  Hydrophobic surface: 452.126  Hydrophilic surface: 106.859
 
 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


MMs03022309
PUBCHEM-ZINC03613202