MMsINC Database Search


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MMsINC code: MMs02704037

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(CCNc1cc(ccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c1-12-3-2-4-14(11-12)17-10-9-16(19)13-5-7-15(8-6-13)18(20)21/h2-8,11,17H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9838 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.42666	SlogP: 3.58812	Reactive groups: 0

Topological Properties
Globularity: 0.00592117	Sterimol/B1: 2.3774	Sterimol/B2: 2.38815	Sterimol/B3: 2.5122
Sterimol/B4: 5.83868	Sterimol/L: 18.8484

Surface and Volume Properties
Accessible surface: 538.86	Positive charged surface: 277.193	Negative charged surface: 261.667	Volume: 274.75
Hydrophobic surface: 407.641	Hydrophilic surface: 131.219

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.