MMsINC Database Search


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MMsINC code: MMs03516604

Type: Neutral
Formula: C₂₁H₁₇N₂O₂+

SMILES:

O(C(=O)C)c1cc(ccc1)-c1[n+]2c(cccc2)c([nH]1)-c1ccccc1

InChI:

InChI=1/C21H16N2O2/c1-15(24)25-18-11-7-10-17(14-18)21-22-20(16-8-3-2-4-9-16)19-12-5-6-13-23(19)21/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.44 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -6.72678	SlogP: 4.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0534776	Sterimol/B1: 2.37168	Sterimol/B2: 3.14838	Sterimol/B3: 4.35102
Sterimol/B4: 8.7648	Sterimol/L: 16.3821

Surface and Volume Properties
Accessible surface: 594.025	Positive charged surface: 347.702	Negative charged surface: 246.323	Volume: 322.5
Hydrophobic surface: 505.196	Hydrophilic surface: 88.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.