MMsINC Database Search


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MMsINC code: MMs01436747

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O/c1-12-7-9-15(11-13(12)2)19-18(21)17-10-8-14-5-3-4-6-16(14)20-17/h3-11H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9408 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -5.04417	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.0192981	Sterimol/B1: 2.60821	Sterimol/B2: 3.11572	Sterimol/B3: 3.45998
Sterimol/B4: 4.91732	Sterimol/L: 17.0964

Surface and Volume Properties
Accessible surface: 532.944	Positive charged surface: 302.51	Negative charged surface: 225.318	Volume: 276.25
Hydrophobic surface: 470.1	Hydrophilic surface: 62.844

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.