MMsINC Database Search


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MMsINC code: MMs01765273

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)CC)c1cc(ccc1)C

InChI:

InChI=1/C20H20N2O2/c1-3-20(24)22(16-8-6-7-14(2)11-16)13-15-12-19(23)21-18-10-5-4-9-17(15)18/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.746 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.79827	SlogP: 3.77372	Reactive groups: 0

Topological Properties
Globularity: 0.124886	Sterimol/B1: 2.35548	Sterimol/B2: 2.76124	Sterimol/B3: 5.08759
Sterimol/B4: 8.65701	Sterimol/L: 14.7605

Surface and Volume Properties
Accessible surface: 552.237	Positive charged surface: 334.773	Negative charged surface: 217.464	Volume: 319.625
Hydrophobic surface: 431.813	Hydrophilic surface: 120.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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.