MMsINC Database Search


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MMsINC code: MMs03362898

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

Oc1n(C)c(cc1\C=N\c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H16N2O/c1-20-17(14-8-4-2-5-9-14)12-15(18(20)21)13-19-16-10-6-3-7-11-16/h2-13,21H,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0245 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.99134	SlogP: 4.5075	Reactive groups: 0

Topological Properties
Globularity: 0.0258474	Sterimol/B1: 2.3427	Sterimol/B2: 2.9601	Sterimol/B3: 2.99885
Sterimol/B4: 7.05867	Sterimol/L: 17.6692

Surface and Volume Properties
Accessible surface: 537.377	Positive charged surface: 317.69	Negative charged surface: 219.688	Volume: 285.875
Hydrophobic surface: 478.438	Hydrophilic surface: 58.939

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.