MMsINC Database Search


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MMsINC code: MMs00412797

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H14N2O2/c23-18-11-9-13-5-1-2-6-14(13)15(18)10-12-19-21-17-8-4-3-7-16(17)20(24)22-19/h1-12,23H,(H,21,22,24)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7117 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.9811	SlogP: 4.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0432008	Sterimol/B1: 2.77306	Sterimol/B2: 2.81605	Sterimol/B3: 3.85952
Sterimol/B4: 7.03708	Sterimol/L: 16.541

Surface and Volume Properties
Accessible surface: 562.912	Positive charged surface: 306.258	Negative charged surface: 245.582	Volume: 300.125
Hydrophobic surface: 439.837	Hydrophilic surface: 123.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.