MMsINC Database Search


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MMsINC code: MMs01390915

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

o1cccc1CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C19H20N2O4/c1-12(2)10-16(17(22)20-11-13-6-5-9-25-13)21-18(23)14-7-3-4-8-15(14)19(21)24/h3-9,12,16H,10-11H2,1-2H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3687 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -5.18619	SlogP: 2.8731	Reactive groups: 0

Topological Properties
Globularity: 0.105894	Sterimol/B1: 2.35447	Sterimol/B2: 2.5683	Sterimol/B3: 5.44263
Sterimol/B4: 7.81204	Sterimol/L: 17.2699

Surface and Volume Properties
Accessible surface: 601.702	Positive charged surface: 334.266	Negative charged surface: 267.435	Volume: 325.125
Hydrophobic surface: 455.849	Hydrophilic surface: 145.853

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.