MMsINC Database Search


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MMsINC code: MMs02696723

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

[nH]1c2c(nc1Nc1ccc(cc1)C(CC)C)cccc2

InChI:

InChI=1/C17H19N3/c1-3-12(2)13-8-10-14(11-9-13)18-17-19-15-6-4-5-7-16(15)20-17/h4-12H,3H2,1-2H3,(H2,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3221 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -6.04622	SlogP: 4.82	Reactive groups: 0

Topological Properties
Globularity: 0.0385726	Sterimol/B1: 2.47028	Sterimol/B2: 3.80609	Sterimol/B3: 4.60071
Sterimol/B4: 5.61753	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 533.786	Positive charged surface: 343.322	Negative charged surface: 190.465	Volume: 276.375
Hydrophobic surface: 423.736	Hydrophilic surface: 110.05

Pharmacophoric Properties
Hydrogen bond donors: 3	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.