MMsINC Database Search


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MMsINC code: MMs02797924

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)N2CCCC2)ccc1

InChI:

InChI=1/C17H19N3O2/c1-22-14-7-4-6-13(12-14)19-16-15(8-5-9-18-16)17(21)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8233 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.70122	SlogP: 3.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0452962	Sterimol/B1: 2.58787	Sterimol/B2: 3.06387	Sterimol/B3: 3.88606
Sterimol/B4: 7.46168	Sterimol/L: 16.125

Surface and Volume Properties
Accessible surface: 550.845	Positive charged surface: 407.46	Negative charged surface: 143.384	Volume: 293.25
Hydrophobic surface: 493.382	Hydrophilic surface: 57.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.