MMsINC Database Search


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MMsINC code: MMs01938764

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(CC)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H19N3O4/c1-3-17(23-12-21-16-7-5-4-6-15(16)19(23)25)18(24)22-14-10-8-13(9-11-14)20(26)27-2/h4-12,17H,3H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6542 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.88888	SlogP: 3.0061	Reactive groups: 0

Topological Properties
Globularity: 0.0606999	Sterimol/B1: 2.15703	Sterimol/B2: 2.36129	Sterimol/B3: 4.99035
Sterimol/B4: 8.27094	Sterimol/L: 18.6398

Surface and Volume Properties
Accessible surface: 623.049	Positive charged surface: 389.319	Negative charged surface: 233.731	Volume: 341.75
Hydrophobic surface: 479.052	Hydrophilic surface: 143.997

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