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AURORAFEINCHEMIE-ZINC02144911

 MMsINC code: MMs00451467
Type: Neutral
Formula: C19H21NO2
SMILES:   OC=1c2c3n(c4CCCCc4c3ccc2)C(=O)C=1CCCC
InChI:   InChI=1/C19H21NO2/c1-2-3-7-15-18(21)14-10-6-9-13-12-8-4-5-11-16(12)20(17(13)14)19(15)22/h6,9-10,21H,2-5,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -4.90982  SlogP: 4.63314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053466  Sterimol/B1: 2.19176  Sterimol/B2: 3.83282  Sterimol/B3: 4.38295
  Sterimol/B4: 7.58498  Sterimol/L: 15.3143 
 
 Surface and Volume Properties
  Accessible surface: 532.328  Positive charged surface: 374.696  Negative charged surface: 151.946  Volume: 293.625
  Hydrophobic surface: 446.796  Hydrophilic surface: 85.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.