MMsINC Database Search


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MMsINC code: MMs00416122

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c(cc(nc1C)NCC(C)c1ccccc1)C

InChI:

InChI=1/C15H19N3/c1-11(14-7-5-4-6-8-14)10-16-15-9-12(2)17-13(3)18-15/h4-9,11H,10H2,1-3H3,(H,16,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8458 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.73228	SlogP: 3.30904	Reactive groups: 0

Topological Properties
Globularity: 0.0675277	Sterimol/B1: 1.96902	Sterimol/B2: 3.52405	Sterimol/B3: 3.60001
Sterimol/B4: 7.1518	Sterimol/L: 15.4451

Surface and Volume Properties
Accessible surface: 517.301	Positive charged surface: 335.704	Negative charged surface: 181.598	Volume: 259.625
Hydrophobic surface: 440.807	Hydrophilic surface: 76.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.