MMsINC Database Search


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MMsINC code: MMs01692173

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C17H21N3O2/c21-16(18-12-7-3-1-2-4-8-12)11-15-13-9-5-6-10-14(13)17(22)20-19-15/h5-6,9-10,12H,1-4,7-8,11H2,(H,18,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0718 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.2323	SlogP: 2.3632	Reactive groups: 0

Topological Properties
Globularity: 0.0399162	Sterimol/B1: 2.49834	Sterimol/B2: 3.22459	Sterimol/B3: 3.76877
Sterimol/B4: 6.64039	Sterimol/L: 17.0074

Surface and Volume Properties
Accessible surface: 541.886	Positive charged surface: 370.056	Negative charged surface: 171.83	Volume: 289.875
Hydrophobic surface: 413.517	Hydrophilic surface: 128.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.