MMsINC Database Search


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MMsINC code: MMs00110816

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCCC1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H21N3O4/c21-16-9-12(17(22)18-13-5-2-1-3-6-13)11-19(16)14-7-4-8-15(10-14)20(23)24/h4,7-8,10,12-13H,1-3,5-6,9,11H2,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.758 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.70216	SlogP: 2.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0452323	Sterimol/B1: 2.53299	Sterimol/B2: 3.83328	Sterimol/B3: 3.98967
Sterimol/B4: 6.31877	Sterimol/L: 18.8746

Surface and Volume Properties
Accessible surface: 576.445	Positive charged surface: 350.834	Negative charged surface: 225.611	Volume: 307.125
Hydrophobic surface: 422.064	Hydrophilic surface: 154.381

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.