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NCID-ZINC01644723

 MMsINC code: MMs02285756
Type: Neutral
Formula: C16H18N2O2
SMILES:   O(C(=O)C1CC2N(C1)CCc1c2[nH]c2c1cccc2)C
InChI:   InChI=1/C16H18N2O2/c1-20-16(19)10-8-14-15-12(6-7-18(14)9-10)11-4-2-3-5-13(11)17-15/h2-5,10,14,17H,6-9H2,1H3/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -2.39828  SlogP: 2.35547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327737  Sterimol/B1: 2.69667  Sterimol/B2: 3.64012  Sterimol/B3: 3.92817
  Sterimol/B4: 5.37526  Sterimol/L: 16.5266 
 
 Surface and Volume Properties
  Accessible surface: 501.745  Positive charged surface: 371.802  Negative charged surface: 125.195  Volume: 263.25
  Hydrophobic surface: 439.805  Hydrophilic surface: 61.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02285757
NCID-ZINC01644723