MMsINC Database Search


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MMsINC code: MMs00459529

Type: Neutral
Formula: C₂₁H₁₄N₂O

SMILES:

O=C1N(c2c(-c3[nH]c4c(c13)cccc4)cccc2)c1ccccc1

InChI:

InChI=1/C21H14N2O/c24-21-19-15-10-4-6-12-17(15)22-20(19)16-11-5-7-13-18(16)23(21)14-8-2-1-3-9-14/h1-13,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.087 kcal/mol

Physical Properties
Molecular Weight: 310.356 g/mol	logS: -6.11232	SlogP: 5.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0552404	Sterimol/B1: 2.66581	Sterimol/B2: 3.62271	Sterimol/B3: 3.62355
Sterimol/B4: 8.6537	Sterimol/L: 15.215

Surface and Volume Properties
Accessible surface: 535.142	Positive charged surface: 280.503	Negative charged surface: 248.692	Volume: 301.625
Hydrophobic surface: 483.167	Hydrophilic surface: 51.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.