MMsINC Database Search


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MMsINC code: MMs03532067

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(CC(O)CN(C)c1cc(ccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N2O4/c1-13-4-3-5-15(10-13)18(2)11-16(20)12-23-17-8-6-14(7-9-17)19(21)22/h3-10,16,20H,11-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.118 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.21862	SlogP: 2.77932	Reactive groups: 0

Topological Properties
Globularity: 0.0530103	Sterimol/B1: 3.46604	Sterimol/B2: 3.91063	Sterimol/B3: 4.1388
Sterimol/B4: 5.4568	Sterimol/L: 19.0149

Surface and Volume Properties
Accessible surface: 583.036	Positive charged surface: 333.694	Negative charged surface: 249.343	Volume: 304.375
Hydrophobic surface: 454.11	Hydrophilic surface: 128.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.