MMsINC Database Search


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MMsINC code: MMs00348598

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1CCc2c(cccc2)C1CNC(=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H20N2O3/c22-18(20-12-14-6-2-1-3-7-14)19(23)21-13-17-16-9-5-4-8-15(16)10-11-24-17/h1-9,17H,10-13H2,(H,20,22)(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8647 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.79799	SlogP: 2.09487	Reactive groups: 0

Topological Properties
Globularity: 0.0346783	Sterimol/B1: 3.21753	Sterimol/B2: 4.13413	Sterimol/B3: 4.23959
Sterimol/B4: 5.77759	Sterimol/L: 19.0269

Surface and Volume Properties
Accessible surface: 609.567	Positive charged surface: 381.316	Negative charged surface: 228.251	Volume: 316.375
Hydrophobic surface: 497.224	Hydrophilic surface: 112.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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.