MMsINC Database Search


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MMsINC code: MMs01358233

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(=O)NC(CC)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N2O2/c1-3-14(2)21-19(22)13-23-18-10-8-17(9-11-18)16-6-4-15(12-20)5-7-16/h4-11,14H,3,13H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6811 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.24133	SlogP: 3.51878	Reactive groups: 0

Topological Properties
Globularity: 0.0271082	Sterimol/B1: 2.26742	Sterimol/B2: 2.56331	Sterimol/B3: 5.22868
Sterimol/B4: 5.83706	Sterimol/L: 20.825

Surface and Volume Properties
Accessible surface: 602.945	Positive charged surface: 342.573	Negative charged surface: 250.187	Volume: 316.125
Hydrophobic surface: 432.121	Hydrophilic surface: 170.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.