MMsINC Database Search


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MMsINC code: MMs03912151

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O(Cc1ccccc1)c1ncc2[nH]cc(c2c1)-c1ccccc1

InChI:

InChI=1/C20H16N2O/c1-3-7-15(8-4-1)14-23-20-11-17-18(12-21-19(17)13-22-20)16-9-5-2-6-10-16/h1-13,21H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4283 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -4.97256	SlogP: 5.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0585228	Sterimol/B1: 3.60894	Sterimol/B2: 3.71962	Sterimol/B3: 3.79315
Sterimol/B4: 7.35811	Sterimol/L: 16.2807

Surface and Volume Properties
Accessible surface: 573.339	Positive charged surface: 339.604	Negative charged surface: 228.334	Volume: 304.25
Hydrophobic surface: 501.866	Hydrophilic surface: 71.473

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: 1

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Ions/Tautomers related molecules: no related molecules available.