MMsINC Database Search


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MMsINC code: MMs02395237

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(C)c1cc2c(nccc2\C=C/c2ccccc2N)cc1

InChI:

InChI=1/C18H16N2O/c1-21-15-8-9-18-16(12-15)13(10-11-20-18)6-7-14-4-2-3-5-17(14)19/h2-12H,19H2,1H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.673 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.30541	SlogP: 3.996	Reactive groups: 0

Topological Properties
Globularity: 0.0750505	Sterimol/B1: 2.8771	Sterimol/B2: 3.44844	Sterimol/B3: 4.35364
Sterimol/B4: 5.16302	Sterimol/L: 15.1684

Surface and Volume Properties
Accessible surface: 501.281	Positive charged surface: 335.354	Negative charged surface: 162.685	Volume: 275.625
Hydrophobic surface: 418.549	Hydrophilic surface: 82.732

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.