MMsINC Database Search


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MMsINC code: MMs02092673

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1

InChI:

InChI=1/C18H23N3O4/c22-17(14-4-2-1-3-5-14)19-10-12-20(13-11-19)18(23)15-6-8-16(9-7-15)21(24)25/h6-9,14H,1-5,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.332 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -4.28519	SlogP: 2.4595	Reactive groups: 0

Topological Properties
Globularity: 0.0536269	Sterimol/B1: 2.75524	Sterimol/B2: 3.10364	Sterimol/B3: 4.10482
Sterimol/B4: 5.50248	Sterimol/L: 18.5052

Surface and Volume Properties
Accessible surface: 582.331	Positive charged surface: 364.337	Negative charged surface: 217.994	Volume: 322.625
Hydrophobic surface: 441.317	Hydrophilic surface: 141.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.