MMsINC Database Search


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MMsINC code: MMs02797966

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1ccccc1Nc1ncc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C17H19N3O2/c1-22-15-7-3-2-6-14(15)19-16-9-8-13(12-18-16)17(21)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.873 kcal/mol

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

Topological Properties
Globularity: 0.023718	Sterimol/B1: 2.5738	Sterimol/B2: 2.6682	Sterimol/B3: 3.5242
Sterimol/B4: 7.16752	Sterimol/L: 16.7116

Surface and Volume Properties
Accessible surface: 549.422	Positive charged surface: 405.49	Negative charged surface: 143.933	Volume: 289.875
Hydrophobic surface: 479.572	Hydrophilic surface: 69.85

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.