MMsINC Database Search


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MMsINC code: MMs02610038

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(c1ccccc1C(=O)NC(CC)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H21N3O4/c1-5-11(2)18-16(21)12-8-6-7-9-13(12)24-17-19-14(22-3)10-15(20-17)23-4/h6-11H,5H2,1-4H3,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8133 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -4.39779	SlogP: 2.8144	Reactive groups: 0

Topological Properties
Globularity: 0.241043	Sterimol/B1: 2.92725	Sterimol/B2: 4.63689	Sterimol/B3: 6.00802
Sterimol/B4: 7.53975	Sterimol/L: 13.7619

Surface and Volume Properties
Accessible surface: 590.742	Positive charged surface: 426.785	Negative charged surface: 163.957	Volume: 319.5
Hydrophobic surface: 484.792	Hydrophilic surface: 105.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.