MMsINC Database Search


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MMsINC code: MMs02892036

Type: Neutral
Formula: C₂₂H₁₈NO₂+

SMILES:

O(C)c1cc(ccc1)C(=O)C[n+]1c2c(c3c(cc2)cccc3)ccc1

InChI:

InChI=1/C22H18NO2/c1-25-18-8-4-7-17(14-18)22(24)15-23-13-5-10-20-19-9-3-2-6-16(19)11-12-21(20)23/h2-14H,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.231 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -5.87055	SlogP: 4.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0622857	Sterimol/B1: 2.35551	Sterimol/B2: 3.66467	Sterimol/B3: 5.37445
Sterimol/B4: 6.92272	Sterimol/L: 17.686

Surface and Volume Properties
Accessible surface: 581.895	Positive charged surface: 344.101	Negative charged surface: 221.846	Volume: 325.375
Hydrophobic surface: 526.665	Hydrophilic surface: 55.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.