MMsINC Database Search


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MMsINC code: MMs02195082

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(=O)C1CC(CC1)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C20H19NO2/c1-14-2-5-18(12-14)20(22)23-19-10-8-17(9-11-19)16-6-3-15(13-21)4-7-16/h3-4,6-11,14,18H,2,5,12H2,1H3/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0935 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -6.36287	SlogP: 4.56688	Reactive groups: 0

Topological Properties
Globularity: 0.0410797	Sterimol/B1: 2.33103	Sterimol/B2: 3.29604	Sterimol/B3: 4.03677
Sterimol/B4: 4.96652	Sterimol/L: 20.0226

Surface and Volume Properties
Accessible surface: 582.977	Positive charged surface: 332.996	Negative charged surface: 238.627	Volume: 310.625
Hydrophobic surface: 453.562	Hydrophilic surface: 129.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.