MMsINC Database Search


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MMsINC code: MMs00441455

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1

InChI:

InChI=1/C17H21N3O4/c21-16-10-12(11-19(16)14-4-2-1-3-5-14)17(22)18-13-6-8-15(9-7-13)20(23)24/h6-9,12,14H,1-5,10-11H2,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.455 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.70216	SlogP: 2.7145	Reactive groups: 0

Topological Properties
Globularity: 0.0457021	Sterimol/B1: 3.58343	Sterimol/B2: 3.66812	Sterimol/B3: 3.87599
Sterimol/B4: 6.19694	Sterimol/L: 17.5925

Surface and Volume Properties
Accessible surface: 566.425	Positive charged surface: 344.893	Negative charged surface: 221.532	Volume: 308.875
Hydrophobic surface: 427.919	Hydrophilic surface: 138.506

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.