MMsINC Database Search


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MMsINC code: MMs03212423

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C17H18N2O3/c1-18(12-13-20)16-8-4-14(5-9-16)2-3-15-6-10-17(11-7-15)19(21)22/h2-11,20H,12-13H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.105 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.77416	SlogP: 3.1937	Reactive groups: 0

Topological Properties
Globularity: 0.0197789	Sterimol/B1: 2.56806	Sterimol/B2: 2.60971	Sterimol/B3: 3.64311
Sterimol/B4: 5.6072	Sterimol/L: 17.8237

Surface and Volume Properties
Accessible surface: 550.686	Positive charged surface: 320.834	Negative charged surface: 229.852	Volume: 291.75
Hydrophobic surface: 421.301	Hydrophilic surface: 129.385

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.