MMsINC Database Search


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MMsINC code: MMs00441456

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6631 kcal/mol

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

Topological Properties
Globularity: 0.0490928	Sterimol/B1: 2.88965	Sterimol/B2: 3.29335	Sterimol/B3: 3.76732
Sterimol/B4: 5.20679	Sterimol/L: 19.0775

Surface and Volume Properties
Accessible surface: 577.04	Positive charged surface: 353.962	Negative charged surface: 223.078	Volume: 308.625
Hydrophobic surface: 431.158	Hydrophilic surface: 145.882

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.