MMsINC Database Search


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MMsINC code: MMs02967554

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCc1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C19H21N3O3/c1-13-5-4-10-22-12-15(21-18(13)22)8-9-20-19(23)14-6-7-16(24-2)17(11-14)25-3/h4-7,10-12H,8-9H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1173 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.86185	SlogP: 2.76037	Reactive groups: 0

Topological Properties
Globularity: 0.0312223	Sterimol/B1: 2.444	Sterimol/B2: 3.32269	Sterimol/B3: 4.91066
Sterimol/B4: 6.17529	Sterimol/L: 19.8175

Surface and Volume Properties
Accessible surface: 642.272	Positive charged surface: 450.515	Negative charged surface: 191.758	Volume: 330
Hydrophobic surface: 554.582	Hydrophilic surface: 87.69

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.