MMsINC Database Search


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MMsINC code: MMs01686716

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1ccccc1CNC(=O)COc1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C19H19N3O3/c1-24-18-5-3-2-4-15(18)12-21-19(23)13-25-17-8-6-16(7-9-17)22-11-10-20-14-22/h2-11,14H,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2554 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.7482	SlogP: 2.8425	Reactive groups: 0

Topological Properties
Globularity: 0.0572938	Sterimol/B1: 2.34203	Sterimol/B2: 2.41138	Sterimol/B3: 6.13654
Sterimol/B4: 6.62408	Sterimol/L: 19.4221

Surface and Volume Properties
Accessible surface: 631.197	Positive charged surface: 418.594	Negative charged surface: 212.603	Volume: 327.25
Hydrophobic surface: 526.578	Hydrophilic surface: 104.619

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.