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COMGENEX-ZINC06775563

 MMsINC code: MMs01207741
Type: Neutral
Formula: C19H25NO2
SMILES:   OC(=O)CC(C1CCCCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C19H25NO2/c1-2-13-9-6-10-15-17(12-20-19(13)15)16(11-18(21)22)14-7-4-3-5-8-14/h6,9-10,12,14,16,20H,2-5,7-8,11H2,1H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -5.25254  SlogP: 4.86887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153566  Sterimol/B1: 2.83957  Sterimol/B2: 4.66406  Sterimol/B3: 6.105
  Sterimol/B4: 6.57736  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 547.5  Positive charged surface: 380.723  Negative charged surface: 166.239  Volume: 311.875
  Hydrophobic surface: 413.82  Hydrophilic surface: 133.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01207742
COMGENEX-ZINC06775563