MMsINC Database Search


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MMsINC code: MMs00402036

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CCN2CCN(CC2)CCO)cc1)C

InChI:

InChI=1/C17H25N3O4/c1-24-17(23)14-2-4-15(5-3-14)18-16(22)6-7-19-8-10-20(11-9-19)12-13-21/h2-5,21H,6-13H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.413 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -1.5927	SlogP: 0.4117	Reactive groups: 0

Topological Properties
Globularity: 0.0369638	Sterimol/B1: 3.45477	Sterimol/B2: 3.87338	Sterimol/B3: 3.92614
Sterimol/B4: 4.0175	Sterimol/L: 21.7836

Surface and Volume Properties
Accessible surface: 632.891	Positive charged surface: 503.648	Negative charged surface: 129.244	Volume: 326.25
Hydrophobic surface: 496.42	Hydrophilic surface: 136.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00402037
ASINEX-ZINC04907151