MMsINC Database Search


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MMsINC code: MMs02759381

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(Cc1c2c(ccc1)cccc2)c1cc(ccc1)\C=C(\C(=O)N)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3359 kcal/mol

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

Topological Properties
Globularity: 0.00960112	Sterimol/B1: 2.6718	Sterimol/B2: 3.15704	Sterimol/B3: 5.18822
Sterimol/B4: 5.75604	Sterimol/L: 17.9541

Surface and Volume Properties
Accessible surface: 582.053	Positive charged surface: 305.893	Negative charged surface: 266.635	Volume: 321.25
Hydrophobic surface: 423.884	Hydrophilic surface: 158.169

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.