MMsINC Database Search


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MMsINC code: MMs00171172

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1507 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.56903	SlogP: 3.0077	Reactive groups: 0

Topological Properties
Globularity: 0.0183361	Sterimol/B1: 2.71296	Sterimol/B2: 2.85417	Sterimol/B3: 3.30934
Sterimol/B4: 5.14118	Sterimol/L: 23.138

Surface and Volume Properties
Accessible surface: 645.756	Positive charged surface: 412.908	Negative charged surface: 232.848	Volume: 344.625
Hydrophobic surface: 477.471	Hydrophilic surface: 168.285

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.