MMsINC Database Search


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MMsINC code: MMs03327682

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

O(C(=O)c1ccc(nc1)NC(C)C)C(C(=O)NC1CCCC1)C

InChI:

InChI=1/C17H25N3O3/c1-11(2)19-15-9-8-13(10-18-15)17(22)23-12(3)16(21)20-14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,18,19)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4708 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.72631	SlogP: 2.506	Reactive groups: 0

Topological Properties
Globularity: 0.0322507	Sterimol/B1: 2.7269	Sterimol/B2: 3.52541	Sterimol/B3: 4.35364
Sterimol/B4: 4.40089	Sterimol/L: 20.0276

Surface and Volume Properties
Accessible surface: 619.379	Positive charged surface: 437.16	Negative charged surface: 182.219	Volume: 321.375
Hydrophobic surface: 447.206	Hydrophilic surface: 172.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.