MMsINC Database Search


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MMsINC code: MMs00572002

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1ccccc1-c1nc2c(cccc2)c(c1)C)C

InChI:

InChI=1/C18H16N2O/c1-12-11-18(20-16-9-5-3-7-14(12)16)15-8-4-6-10-17(15)19-13(2)21/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)=94.171 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -5.05197	SlogP: 4.16862	Reactive groups: 0

Topological Properties
Globularity: 0.0181005	Sterimol/B1: 2.52274	Sterimol/B2: 2.61468	Sterimol/B3: 2.63494
Sterimol/B4: 8.37314	Sterimol/L: 13.5616

Surface and Volume Properties
Accessible surface: 495.22	Positive charged surface: 270.899	Negative charged surface: 214.279	Volume: 278
Hydrophobic surface: 437.698	Hydrophilic surface: 57.522

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.