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MMsINC code: MMs01148932

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=N\NC(=O)C(C)C

InChI:

InChI=1/C18H20N2O2/c1-14(2)18(21)20-19-12-16-9-6-10-17(11-16)22-13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4936 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.99943	SlogP: 3.6381	Reactive groups: 0

Topological Properties
Globularity: 0.0279078	Sterimol/B1: 2.14444	Sterimol/B2: 2.93111	Sterimol/B3: 4.41447
Sterimol/B4: 6.87704	Sterimol/L: 20.3181

Surface and Volume Properties
Accessible surface: 601.137	Positive charged surface: 369.771	Negative charged surface: 231.365	Volume: 305.75
Hydrophobic surface: 479.937	Hydrophilic surface: 121.2

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.