MMsINC Database Search


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MMsINC code: MMs03875348

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1cc(N)ccc1Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H19N3/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9101 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -3.79878	SlogP: 3.7049	Reactive groups: 0

Topological Properties
Globularity: 0.052162	Sterimol/B1: 2.52837	Sterimol/B2: 3.83595	Sterimol/B3: 4.1965
Sterimol/B4: 4.48274	Sterimol/L: 15.2279

Surface and Volume Properties
Accessible surface: 490.169	Positive charged surface: 341.125	Negative charged surface: 149.045	Volume: 255.375
Hydrophobic surface: 347.891	Hydrophilic surface: 142.278

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