MMsINC Database Search


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MMsINC code: MMs01202319

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1ccccc1NC(=O)C(C)C)C

InChI:

InChI=1/C18H18N2O2/c1-11(2)17(21)19-14-7-5-4-6-13(14)18-20-15-9-8-12(3)10-16(15)22-18/h4-11H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1213 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.78746	SlogP: 4.39772	Reactive groups: 0

Topological Properties
Globularity: 0.0340586	Sterimol/B1: 3.30502	Sterimol/B2: 3.33653	Sterimol/B3: 4.51983
Sterimol/B4: 7.44127	Sterimol/L: 14.8844

Surface and Volume Properties
Accessible surface: 544.481	Positive charged surface: 338.362	Negative charged surface: 206.119	Volume: 291.5
Hydrophobic surface: 452.356	Hydrophilic surface: 92.125

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.