MMsINC Database Search


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MMsINC code: MMs00110004

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(CC)C(=O)/C(=C/c1cc2c3c(n(c2cc1)CC)cccc3)/C#N

InChI:

InChI=1/C20H18N2O2/c1-3-22-18-8-6-5-7-16(18)17-12-14(9-10-19(17)22)11-15(13-21)20(23)24-4-2/h5-12H,3-4H2,1-2H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9353 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.3444	SlogP: 4.55088	Reactive groups: 0

Topological Properties
Globularity: 0.0327368	Sterimol/B1: 2.09237	Sterimol/B2: 3.20961	Sterimol/B3: 4.18084
Sterimol/B4: 7.82255	Sterimol/L: 17.2268

Surface and Volume Properties
Accessible surface: 596.152	Positive charged surface: 348.271	Negative charged surface: 236.737	Volume: 320.125
Hydrophobic surface: 456.18	Hydrophilic surface: 139.972

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.