MMsINC Database Search


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MMsINC code: MMs00495548

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n12nc(cc1N=C(C)C(C)=C2C(C)(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H23N3/c1-12-7-9-15(10-8-12)16-11-17-20-14(3)13(2)18(19(4,5)6)22(17)21-16/h7-11H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.783 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -4.70812	SlogP: 5.24162	Reactive groups: 0

Topological Properties
Globularity: 0.0357334	Sterimol/B1: 3.57055	Sterimol/B2: 3.60355	Sterimol/B3: 4.61391
Sterimol/B4: 5.89542	Sterimol/L: 15.7712

Surface and Volume Properties
Accessible surface: 544.505	Positive charged surface: 329.765	Negative charged surface: 214.74	Volume: 309.125
Hydrophobic surface: 472.45	Hydrophilic surface: 72.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.