MMsINC Database Search


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MMsINC code: MMs01085517

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccc(cc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C21H16N2O2/c22-13-18(21(23)24)12-15-8-10-19(11-9-15)25-14-17-6-3-5-16-4-1-2-7-20(16)17/h1-12H,14H2,(H2,23,24)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2004 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.22594	SlogP: 4.07748	Reactive groups: 1

Topological Properties
Globularity: 0.00828603	Sterimol/B1: 2.38749	Sterimol/B2: 2.87872	Sterimol/B3: 3.39573
Sterimol/B4: 7.1943	Sterimol/L: 18.5096

Surface and Volume Properties
Accessible surface: 584.668	Positive charged surface: 305.214	Negative charged surface: 270.881	Volume: 320.75
Hydrophobic surface: 420.367	Hydrophilic surface: 164.301

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.