MMsINC Database Search


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MMsINC code: MMs01591350

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1ccccc1)CC(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C19H20N2O4/c1-13-7-6-10-16(14(13)2)21-17(22)11-20-18(23)12-25-19(24)15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.053 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.57	SlogP: 2.21514	Reactive groups: 0

Topological Properties
Globularity: 0.00817888	Sterimol/B1: 2.31346	Sterimol/B2: 3.17242	Sterimol/B3: 3.59615
Sterimol/B4: 5.31266	Sterimol/L: 21.6769

Surface and Volume Properties
Accessible surface: 631.588	Positive charged surface: 380.224	Negative charged surface: 251.364	Volume: 326.375
Hydrophobic surface: 503.26	Hydrophilic surface: 128.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.