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PUBCHEM-ZINC06580676

 MMsINC code: MMs03807205
Type: Neutral
Formula: C17H22N2O3
SMILES:   OC1C(NC(=O)N2C3(CCC2CC3)C1O)Cc1ccccc1
InChI:   InChI=1/C17H22N2O3/c20-14-13(10-11-4-2-1-3-5-11)18-16(22)19-12-6-8-17(19,9-7-12)15(14)21/h1-5,12-15,20-21H,6-10H2,(H,18,22)/t12-,13-,14-,15+,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.17623  SlogP: 1.03967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16241  Sterimol/B1: 3.22735  Sterimol/B2: 3.6935  Sterimol/B3: 4.49662
  Sterimol/B4: 6.14421  Sterimol/L: 13.0437 
 
 Surface and Volume Properties
  Accessible surface: 493.812  Positive charged surface: 318.145  Negative charged surface: 175.668  Volume: 286.375
  Hydrophobic surface: 362.842  Hydrophilic surface: 130.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.