MMsINC Database Search


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MMsINC code: MMs03707778

Type: Neutral
Formula: C₁₇H₁₇N₂O₃+

SMILES:

O1C(C=CC1OC)C(=O)[N+]=1CCc2c([nH]c3c2cccc3)C=1

InChI:

InChI=1/C17H16N2O3/c1-21-16-7-6-15(22-16)17(20)19-9-8-12-11-4-2-3-5-13(11)18-14(12)10-19/h2-7,10,15-16H,8-9H2,1H3/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3893 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -3.19005	SlogP: 1.60947	Reactive groups: 0

Topological Properties
Globularity: 0.0357933	Sterimol/B1: 2.42199	Sterimol/B2: 3.1323	Sterimol/B3: 3.76527
Sterimol/B4: 5.80798	Sterimol/L: 16.4532

Surface and Volume Properties
Accessible surface: 518.015	Positive charged surface: 356.091	Negative charged surface: 156.067	Volume: 280
Hydrophobic surface: 394.319	Hydrophilic surface: 123.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.