MMsINC Database Search


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MMsINC code: MMs00131445

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NC(C)(C)C

InChI:

InChI=1/C19H23N3O/c1-13-6-11-16-20-17(14-7-9-15(23-5)10-8-14)18(22(16)12-13)21-19(2,3)4/h6-12,21H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=304.755 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.16758	SlogP: 4.6567	Reactive groups: 0

Topological Properties
Globularity: 0.0517807	Sterimol/B1: 3.3006	Sterimol/B2: 3.83873	Sterimol/B3: 5.03516
Sterimol/B4: 6.01932	Sterimol/L: 16.7916

Surface and Volume Properties
Accessible surface: 551.061	Positive charged surface: 364.553	Negative charged surface: 186.508	Volume: 313.625
Hydrophobic surface: 473.587	Hydrophilic surface: 77.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.