MMsINC Database Search


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MMsINC code: MMs01600291

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC(=O)c1cc(n(CCC(OC)=O)c1C)C)c1ccccc1C#N

InChI:

InChI=1/C19H20N2O4/c1-13-10-16(14(2)21(13)9-8-19(23)24-3)17(22)12-25-18-7-5-4-6-15(18)11-20/h4-7,10H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6575 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.13954	SlogP: 3.06782	Reactive groups: 1

Topological Properties
Globularity: 0.0259489	Sterimol/B1: 2.25316	Sterimol/B2: 2.81748	Sterimol/B3: 4.01082
Sterimol/B4: 8.54917	Sterimol/L: 19.8456

Surface and Volume Properties
Accessible surface: 628.679	Positive charged surface: 389.26	Negative charged surface: 239.419	Volume: 333.25
Hydrophobic surface: 473.605	Hydrophilic surface: 155.074

Pharmacophoric Properties
Hydrogen bond donors: 0	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.