MMsINC Database Search


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MMsINC code: MMs01665748

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCCC(OC)=O)Cc1ccccc1

InChI:

InChI=1/C20H19N3O4/c1-27-17(24)11-12-21-19(25)18-15-9-5-6-10-16(15)20(26)23(22-18)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0043 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.31602	SlogP: 1.9924	Reactive groups: 1

Topological Properties
Globularity: 0.0569544	Sterimol/B1: 3.6176	Sterimol/B2: 3.90256	Sterimol/B3: 5.56281
Sterimol/B4: 7.79704	Sterimol/L: 16.6627

Surface and Volume Properties
Accessible surface: 645.113	Positive charged surface: 415.066	Negative charged surface: 230.046	Volume: 342.75
Hydrophobic surface: 520.748	Hydrophilic surface: 124.365

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.