MMsINC Database Search


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MMsINC code: MMs02799220

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CCC)cc1C)C1CCCCC1

InChI:

InChI=1/C17H25N3O2/c1-3-7-16(21)20-15-10-12(2)14(11-18-15)19-17(22)13-8-5-4-6-9-13/h10-11,13H,3-9H2,1-2H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3017 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.58152	SlogP: 3.64742	Reactive groups: 0

Topological Properties
Globularity: 0.0305822	Sterimol/B1: 2.49724	Sterimol/B2: 3.37903	Sterimol/B3: 3.7386
Sterimol/B4: 7.22296	Sterimol/L: 19.0035

Surface and Volume Properties
Accessible surface: 594.041	Positive charged surface: 448.825	Negative charged surface: 145.216	Volume: 310.875
Hydrophobic surface: 485.317	Hydrophilic surface: 108.724

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.