MMsINC Database Search


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MMsINC code: MMs00097104

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(N1C(CCCC1C)C)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.216 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.62382	SlogP: 2.9979	Reactive groups: 0

Topological Properties
Globularity: 0.129914	Sterimol/B1: 2.12261	Sterimol/B2: 3.53612	Sterimol/B3: 3.73172
Sterimol/B4: 6.6748	Sterimol/L: 13.6887

Surface and Volume Properties
Accessible surface: 459.22	Positive charged surface: 270.662	Negative charged surface: 188.558	Volume: 245
Hydrophobic surface: 332.483	Hydrophilic surface: 126.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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.