MMsINC Database Search


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MMsINC code: MMs01898395

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

o1c(nc(\C=N\c2ccc(N(C)C)cc2)c1OC(=O)C)-c1ccccc1

InChI:

InChI=1/C20H19N3O3/c1-14(24)25-20-18(22-19(26-20)15-7-5-4-6-8-15)13-21-16-9-11-17(12-10-16)23(2)3/h4-13H,1-3H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.694 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.55492	SlogP: 4.0835	Reactive groups: 0

Topological Properties
Globularity: 0.0215603	Sterimol/B1: 2.07009	Sterimol/B2: 2.71334	Sterimol/B3: 3.66352
Sterimol/B4: 11.1834	Sterimol/L: 18.9266

Surface and Volume Properties
Accessible surface: 665.589	Positive charged surface: 442.948	Negative charged surface: 222.641	Volume: 341
Hydrophobic surface: 570.355	Hydrophilic surface: 95.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.