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ENAMINE-ZINC00205024

 MMsINC code: MMs01226820
Type: Ionized
Formula: C18H20NO2-
SMILES:   O=C([O-])c1c2CC(CCc2nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C18H21NO2/c1-18(2,3)11-8-9-15-13(10-11)16(17(20)21)12-6-4-5-7-14(12)19-15/h4-7,11H,8-10H2,1-3H3,(H,20,21)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.363 g/mol  logS: -5.35296  SlogP: 2.74924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625629  Sterimol/B1: 2.02136  Sterimol/B2: 4.6166  Sterimol/B3: 4.7316
  Sterimol/B4: 4.94976  Sterimol/L: 14.9445 
 
 Surface and Volume Properties
  Accessible surface: 511.295  Positive charged surface: 297.846  Negative charged surface: 208.172  Volume: 284.5
  Hydrophobic surface: 378.406  Hydrophilic surface: 132.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01226819
ENAMINE-ZINC00205024