MMsINC Database Search


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MMsINC code: MMs02141832

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H14N2O/c1-11-14(12-6-2-4-8-16(12)19-11)10-15-13-7-3-5-9-17(13)20-18(15)21/h2-10,19H,1H3,(H,20,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5517 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.59597	SlogP: 3.96902	Reactive groups: 0

Topological Properties
Globularity: 0.0888843	Sterimol/B1: 2.12353	Sterimol/B2: 3.08749	Sterimol/B3: 3.70136
Sterimol/B4: 8.37128	Sterimol/L: 14.6073

Surface and Volume Properties
Accessible surface: 504.29	Positive charged surface: 291.295	Negative charged surface: 210.278	Volume: 270
Hydrophobic surface: 419.053	Hydrophilic surface: 85.237

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.