MMsINC Database Search


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MMsINC code: MMs03876934

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1cc(N)ccc1Nc1ccc(cc1)CCCC

InChI:

InChI=1/C15H19N3/c1-2-3-4-12-5-8-14(9-6-12)18-15-10-7-13(16)11-17-15/h5-11H,2-4,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7342 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -3.79878	SlogP: 3.74997	Reactive groups: 0

Topological Properties
Globularity: 0.0359313	Sterimol/B1: 2.39247	Sterimol/B2: 3.54191	Sterimol/B3: 4.37428
Sterimol/B4: 4.79781	Sterimol/L: 17.4809

Surface and Volume Properties
Accessible surface: 514.003	Positive charged surface: 369.053	Negative charged surface: 144.949	Volume: 259
Hydrophobic surface: 398.923	Hydrophilic surface: 115.08

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.