MMsINC Database Search


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MMsINC code: MMs01381679

Type: Neutral
Formula: C₂₀H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)c1cc2c3c(ccc2nc1)cccc3

InChI:

InChI=1/C20H13NO2/c22-19-8-4-3-7-16(19)20(23)14-11-17-15-6-2-1-5-13(15)9-10-18(17)21-12-14/h1-12,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.58 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -5.56216	SlogP: 4.3246	Reactive groups: 0

Topological Properties
Globularity: 0.0849865	Sterimol/B1: 2.61992	Sterimol/B2: 3.73653	Sterimol/B3: 3.99116
Sterimol/B4: 8.17345	Sterimol/L: 13.3757

Surface and Volume Properties
Accessible surface: 518.752	Positive charged surface: 278.417	Negative charged surface: 222.568	Volume: 287
Hydrophobic surface: 425.183	Hydrophilic surface: 93.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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.