MMsINC Database Search


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MMsINC code: MMs02340792

Type: Neutral
Formula: C₁₅H₂₁N₃O₅

SMILES:

O(C(=O)C(NC(=O)c1ccc(nc1)N)CCC(OCC)=O)CC

InChI:

InChI=1/C15H21N3O5/c1-3-22-13(19)8-6-11(15(21)23-4-2)18-14(20)10-5-7-12(16)17-9-10/h5,7,9,11H,3-4,6,8H2,1-2H3,(H2,16,17)(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1315 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -1.85946	SlogP: 0.6686	Reactive groups: 1

Topological Properties
Globularity: 0.0630497	Sterimol/B1: 2.1483	Sterimol/B2: 3.16928	Sterimol/B3: 3.35142
Sterimol/B4: 12.8001	Sterimol/L: 15.7951

Surface and Volume Properties
Accessible surface: 626.208	Positive charged surface: 437.528	Negative charged surface: 188.681	Volume: 304.375
Hydrophobic surface: 385.11	Hydrophilic surface: 241.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.