MMsINC Database Search


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MMsINC code: MMs01992411

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

n1n(-c2cc(ccc2)C)c(N)cc1C(C)(C)C

InChI:

InChI=1/C14H19N3/c1-10-6-5-7-11(8-10)17-13(15)9-12(16-17)14(2,3)4/h5-9H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0963 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -2.96355	SlogP: 3.06042	Reactive groups: 0

Topological Properties
Globularity: 0.0734303	Sterimol/B1: 2.2908	Sterimol/B2: 3.07051	Sterimol/B3: 4.1609
Sterimol/B4: 7.29328	Sterimol/L: 13.4626

Surface and Volume Properties
Accessible surface: 482.24	Positive charged surface: 298.142	Negative charged surface: 184.098	Volume: 247.625
Hydrophobic surface: 374.868	Hydrophilic surface: 107.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.