MMsINC Database Search


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MMsINC code: MMs01925001

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

o1c2c(ncnc2NCCCCCC)c2c1cccc2

InChI:

InChI=1/C16H19N3O/c1-2-3-4-7-10-17-16-15-14(18-11-19-16)12-8-5-6-9-13(12)20-15/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0992 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -5.73091	SlogP: 4.3682	Reactive groups: 0

Topological Properties
Globularity: 0.010558	Sterimol/B1: 2.37489	Sterimol/B2: 2.37614	Sterimol/B3: 3.66297
Sterimol/B4: 6.53867	Sterimol/L: 19.2893

Surface and Volume Properties
Accessible surface: 550.087	Positive charged surface: 401.415	Negative charged surface: 143.072	Volume: 278.25
Hydrophobic surface: 426.087	Hydrophilic surface: 124

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