MMsINC Database Search


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MMsINC code: MMs00092181

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc([N+](=O)[O-])ccc1)C1CCCCC1

InChI:

InChI=1/C17H21N3O4/c21-16-9-12(11-19(16)14-6-2-1-3-7-14)17(22)18-13-5-4-8-15(10-13)20(23)24/h4-5,8,10,12,14H,1-3,6-7,9,11H2,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7432 kcal/mol

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

Topological Properties
Globularity: 0.0512414	Sterimol/B1: 3.5242	Sterimol/B2: 3.72782	Sterimol/B3: 4.83356
Sterimol/B4: 5.87842	Sterimol/L: 16.2355

Surface and Volume Properties
Accessible surface: 564.786	Positive charged surface: 346.226	Negative charged surface: 218.56	Volume: 306.25
Hydrophobic surface: 426.75	Hydrophilic surface: 138.036

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.