MMsINC Database Search


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MMsINC code: MMs00699428

Type: Neutral
Formula: C₂₂H₁₇N₂O₃+

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)C[n+]1cc(ccc1)C

InChI:

InChI=1/C22H17N2O3/c1-15-5-4-12-23(13-15)14-20(25)16-8-10-17(11-9-16)24-21(26)18-6-2-3-7-19(18)22(24)27/h2-13H,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.753 kcal/mol

Physical Properties
Molecular Weight: 357.389 g/mol	logS: -4.62979	SlogP: 3.23242	Reactive groups: 0

Topological Properties
Globularity: 0.0368456	Sterimol/B1: 2.23748	Sterimol/B2: 3.73782	Sterimol/B3: 4.35603
Sterimol/B4: 6.09741	Sterimol/L: 20.0993

Surface and Volume Properties
Accessible surface: 609.956	Positive charged surface: 353.628	Negative charged surface: 256.329	Volume: 337.375
Hydrophobic surface: 487.2	Hydrophilic surface: 122.756

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