MMsINC Database Search


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MMsINC code: MMs01233561

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H16N2O/c1-2-12-6-5-8-14-13(11-20-18(12)14)10-16-15-7-3-4-9-17(15)21-19(16)22/h3-11,20H,2H2,1H3,(H,21,22)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.803 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.95827	SlogP: 4.22297	Reactive groups: 0

Topological Properties
Globularity: 0.0322744	Sterimol/B1: 2.39088	Sterimol/B2: 2.69663	Sterimol/B3: 3.82621
Sterimol/B4: 6.45958	Sterimol/L: 16.3546

Surface and Volume Properties
Accessible surface: 523.188	Positive charged surface: 300.689	Negative charged surface: 217.001	Volume: 287.25
Hydrophobic surface: 409.437	Hydrophilic surface: 113.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.