MMsINC Database Search


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MMsINC code: MMs00112262

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(C(=O)CC1N1CCN(CC1)CCO)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H21N3O5/c21-10-9-18-5-7-19(8-6-18)14-11-15(22)20(16(14)23)13-3-1-12(2-4-13)17(24)25/h1-4,14,21H,5-11H2,(H,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.642 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -1.61053	SlogP: -0.3734	Reactive groups: 0

Topological Properties
Globularity: 0.0960212	Sterimol/B1: 2.486	Sterimol/B2: 5.17005	Sterimol/B3: 5.17637
Sterimol/B4: 5.79332	Sterimol/L: 15.7428

Surface and Volume Properties
Accessible surface: 580.422	Positive charged surface: 398.33	Negative charged surface: 182.092	Volume: 317.25
Hydrophobic surface: 369.045	Hydrophilic surface: 211.377

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.