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NANOSIN-ZINC00310286

 MMsINC code: MMs02192202
Type: Neutral
Formula: C19H22N2O3
SMILES:   O1CCN(CC1)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C19H22N2O3/c1-2-24-18-9-3-15(4-10-18)19(22)20-16-5-7-17(8-6-16)21-11-13-23-14-12-21/h3-10H,2,11-14H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -3.95135  SlogP: 3.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181778  Sterimol/B1: 2.96604  Sterimol/B2: 3.03183  Sterimol/B3: 3.31138
  Sterimol/B4: 4.89505  Sterimol/L: 20.3636 
 
 Surface and Volume Properties
  Accessible surface: 608.125  Positive charged surface: 420.747  Negative charged surface: 187.378  Volume: 323.875
  Hydrophobic surface: 514.616  Hydrophilic surface: 93.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.