MMsINC Database Search


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MMsINC code: MMs00616477

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(NCCC(C)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O3/c1-10(2)7-8-14-13(16)9-11-3-5-12(6-4-11)15(17)18/h3-6,10H,7-9H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3028 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.94213	SlogP: 2.29957	Reactive groups: 0

Topological Properties
Globularity: 0.0533712	Sterimol/B1: 1.97733	Sterimol/B2: 3.23352	Sterimol/B3: 3.83286
Sterimol/B4: 5.29004	Sterimol/L: 17.0524

Surface and Volume Properties
Accessible surface: 505.05	Positive charged surface: 302.1	Negative charged surface: 202.95	Volume: 246.625
Hydrophobic surface: 338.724	Hydrophilic surface: 166.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.