MMsINC Database Search


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MMsINC code: MMs01417274

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)C(C(=O)NC(=O)NCC)C

InChI:

InChI=1/C17H25N3O4/c1-5-18-17(23)19-15(21)12(4)24-16(22)13-8-10-14(11-9-13)20(6-2)7-3/h8-12H,5-7H2,1-4H3,(H2,18,19,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1539 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -3.40396	SlogP: 1.9238	Reactive groups: 0

Topological Properties
Globularity: 0.0239354	Sterimol/B1: 2.62385	Sterimol/B2: 4.15934	Sterimol/B3: 4.45528
Sterimol/B4: 5.38121	Sterimol/L: 20.6888

Surface and Volume Properties
Accessible surface: 644.843	Positive charged surface: 434.6	Negative charged surface: 210.243	Volume: 332.625
Hydrophobic surface: 412.005	Hydrophilic surface: 232.838

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.