MMsINC Database Search


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MMsINC code: MMs03160963

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1c(\C=N\c2c3c(ccc2)cccc3)c(cnc1C)CO

InChI:

InChI=1/C18H16N2O2/c1-12-18(22)16(14(11-21)9-19-12)10-20-17-8-4-6-13-5-2-3-7-15(13)17/h2-10,21-22H,11H2,1H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3319 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.65182	SlogP: 3.75812	Reactive groups: 0

Topological Properties
Globularity: 0.0808924	Sterimol/B1: 2.1357	Sterimol/B2: 2.77195	Sterimol/B3: 4.061
Sterimol/B4: 8.25113	Sterimol/L: 14.2843

Surface and Volume Properties
Accessible surface: 540.129	Positive charged surface: 345.041	Negative charged surface: 183.659	Volume: 286.125
Hydrophobic surface: 437.264	Hydrophilic surface: 102.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.