MMsINC Database Search


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MMsINC code: MMs03185149

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)CCCC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0307 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.84965	SlogP: 3.4626	Reactive groups: 0

Topological Properties
Globularity: 0.0162556	Sterimol/B1: 2.49334	Sterimol/B2: 3.04171	Sterimol/B3: 3.76209
Sterimol/B4: 5.14064	Sterimol/L: 20.9749

Surface and Volume Properties
Accessible surface: 581.415	Positive charged surface: 387.21	Negative charged surface: 194.204	Volume: 295.875
Hydrophobic surface: 460.449	Hydrophilic surface: 120.966

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.