MMsINC Database Search


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MMsINC code: MMs01047535

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C(=O)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H19N3O2/c1-11-4-8-14(9-5-11)22-18-17(12(2)21-22)15(19(23)24-3)10-16(20-18)13-6-7-13/h4-5,8-10,13H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.309 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.14832	SlogP: 3.70134	Reactive groups: 0

Topological Properties
Globularity: 0.0371568	Sterimol/B1: 2.92818	Sterimol/B2: 3.3367	Sterimol/B3: 5.94858
Sterimol/B4: 6.3269	Sterimol/L: 16.8303

Surface and Volume Properties
Accessible surface: 591.778	Positive charged surface: 385.172	Negative charged surface: 200.628	Volume: 317.875
Hydrophobic surface: 508.264	Hydrophilic surface: 83.514

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.