MMsINC Database Search


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MMsINC code: MMs00119159

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C(C)C

InChI:

InChI=1/C18H20N2O2/c1-14(2)18(21)20-19-12-15-8-10-17(11-9-15)22-13-16-6-4-3-5-7-16/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)=84.9655 kcal/mol

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

Topological Properties
Globularity: 0.0281974	Sterimol/B1: 2.85337	Sterimol/B2: 4.30269	Sterimol/B3: 4.39352
Sterimol/B4: 4.44257	Sterimol/L: 20.5971

Surface and Volume Properties
Accessible surface: 609.578	Positive charged surface: 374.444	Negative charged surface: 235.134	Volume: 305.125
Hydrophobic surface: 490.207	Hydrophilic surface: 119.371

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.