MMsINC Database Search


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MMsINC code: MMs01716978

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\c1c2c([nH]c1)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7282 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.5038	SlogP: 4.075	Reactive groups: 0

Topological Properties
Globularity: 0.0678611	Sterimol/B1: 2.29611	Sterimol/B2: 2.82295	Sterimol/B3: 4.36727
Sterimol/B4: 6.7904	Sterimol/L: 15.4263

Surface and Volume Properties
Accessible surface: 522.756	Positive charged surface: 299.883	Negative charged surface: 218.227	Volume: 287
Hydrophobic surface: 424.305	Hydrophilic surface: 98.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.