MMsINC Database Search


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MMsINC code: MMs01084189

Type: Neutral
Formula: C₂₀H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\c1ccccc1

InChI:

InChI=1/C20H15NO2/c22-20(17-7-3-1-4-8-17)23-19-13-11-16(12-14-19)15-21-18-9-5-2-6-10-18/h1-15H/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9607 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -5.42368	SlogP: 4.6564	Reactive groups: 0

Topological Properties
Globularity: 0.0244199	Sterimol/B1: 2.6881	Sterimol/B2: 3.63007	Sterimol/B3: 3.86648
Sterimol/B4: 3.91876	Sterimol/L: 20.4449

Surface and Volume Properties
Accessible surface: 587.714	Positive charged surface: 320.02	Negative charged surface: 267.694	Volume: 301
Hydrophobic surface: 539.894	Hydrophilic surface: 47.82

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

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Ions/Tautomers related molecules: no related molecules available.