MMsINC Database Search


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MMsINC code: MMs01285966

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(c1cnn(c1-c1ccccc1)-c1ccccc1)c1ccccc1O

InChI:

InChI=1/C21H16N2O2/c24-18-13-7-8-14-19(18)25-20-15-22-23(17-11-5-2-6-12-17)21(20)16-9-3-1-4-10-16/h1-15,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.761 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.35473	SlogP: 5.0372	Reactive groups: 0

Topological Properties
Globularity: 0.0965545	Sterimol/B1: 2.44333	Sterimol/B2: 3.64825	Sterimol/B3: 4.0853
Sterimol/B4: 8.95867	Sterimol/L: 16.0631

Surface and Volume Properties
Accessible surface: 577.846	Positive charged surface: 330.605	Negative charged surface: 247.242	Volume: 320.375
Hydrophobic surface: 513.384	Hydrophilic surface: 64.462

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.