MMsINC Database Search


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MMsINC code: MMs02228617

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C(C(CN1CCCCC1)=C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H18N2O3/c1-12(11-16-9-3-2-4-10-16)15(18)13-5-7-14(8-6-13)17(19)20/h5-8H,1-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5246 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.63788	SlogP: 2.8196	Reactive groups: 1

Topological Properties
Globularity: 0.152059	Sterimol/B1: 2.17964	Sterimol/B2: 2.99239	Sterimol/B3: 5.36033
Sterimol/B4: 6.80382	Sterimol/L: 14.6476

Surface and Volume Properties
Accessible surface: 500.4	Positive charged surface: 288.98	Negative charged surface: 211.42	Volume: 266.875
Hydrophobic surface: 359.76	Hydrophilic surface: 140.64

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

MMs02228618
NCID-ZINC01567591