MMsINC Database Search


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MMsINC code: MMs02747036

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

Oc1c(cccc1\C=N\c1cc2c(nccc2)cc1)CC=C

InChI:

InChI=1/C19H16N2O/c1-2-5-14-6-3-7-16(19(14)22)13-21-17-9-10-18-15(12-17)8-4-11-20-18/h2-4,6-13,22H,1,5H2/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1667 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.69437	SlogP: 4.41947	Reactive groups: 0

Topological Properties
Globularity: 0.0302744	Sterimol/B1: 2.26926	Sterimol/B2: 2.47308	Sterimol/B3: 3.67579
Sterimol/B4: 7.22923	Sterimol/L: 17.3929

Surface and Volume Properties
Accessible surface: 560.087	Positive charged surface: 349.596	Negative charged surface: 205.6	Volume: 293
Hydrophobic surface: 448.007	Hydrophilic surface: 112.08

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.