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IBS-ZINC02434906

 MMsINC code: MMs01863165
Type: Neutral
Formula: C19H26N2O3
SMILES:   O=C1Nc2cc(ccc2C=C1CN(C(=O)CC(C)C)CCOC)C
InChI:   InChI=1/C19H26N2O3/c1-13(2)9-18(22)21(7-8-24-4)12-16-11-15-6-5-14(3)10-17(15)20-19(16)23/h5-6,10-11,13H,7-9,12H2,1-4H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.428 g/mol  logS: -4.14749  SlogP: 2.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697605  Sterimol/B1: 2.63964  Sterimol/B2: 4.48238  Sterimol/B3: 5.31702
  Sterimol/B4: 5.31965  Sterimol/L: 16.8515 
 
 Surface and Volume Properties
  Accessible surface: 606.762  Positive charged surface: 442.756  Negative charged surface: 164.005  Volume: 338.75
  Hydrophobic surface: 490.21  Hydrophilic surface: 116.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.