MMsINC Database Search


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MMsINC code: MMs01345868

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)-c1nn(cc1C(OCC(=O)NC)=O)-c1ccccc1

InChI:

InChI=1/C20H19N3O4/c1-21-18(24)13-27-20(25)17-12-23(15-8-4-3-5-9-15)22-19(17)14-7-6-10-16(11-14)26-2/h3-12H,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8813 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.53865	SlogP: 2.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0237524	Sterimol/B1: 2.442	Sterimol/B2: 3.40546	Sterimol/B3: 3.42342
Sterimol/B4: 11.2316	Sterimol/L: 17.7842

Surface and Volume Properties
Accessible surface: 649.818	Positive charged surface: 423.365	Negative charged surface: 226.453	Volume: 346.5
Hydrophobic surface: 529.224	Hydrophilic surface: 120.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.