MMsINC Database Search


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MMsINC code: MMs00590802

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(NC1CCCCC1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c1-10-4-2-3-5-13(10)15-14(17)11-6-8-12(9-7-11)16(18)19/h6-10,13H,2-5H2,1H3,(H,15,17)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1121 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.99415	SlogP: 2.9033	Reactive groups: 0

Topological Properties
Globularity: 0.069602	Sterimol/B1: 2.39493	Sterimol/B2: 2.50862	Sterimol/B3: 4.26006
Sterimol/B4: 5.97038	Sterimol/L: 15.8941

Surface and Volume Properties
Accessible surface: 486.568	Positive charged surface: 278.278	Negative charged surface: 208.291	Volume: 252.125
Hydrophobic surface: 353.289	Hydrophilic surface: 133.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.