MMsINC Database Search


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MMsINC code: MMs02628064

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(C(=O)c1ccccc1)c1ccccc1-c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C22H17NO2/c1-15-17-11-5-7-13-19(17)23-21(15)18-12-6-8-14-20(18)25-22(24)16-9-3-2-4-10-16/h2-14,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4314 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -6.34449	SlogP: 5.36252	Reactive groups: 0

Topological Properties
Globularity: 0.271511	Sterimol/B1: 2.20043	Sterimol/B2: 5.33197	Sterimol/B3: 6.06646
Sterimol/B4: 6.47415	Sterimol/L: 13.6091

Surface and Volume Properties
Accessible surface: 576.661	Positive charged surface: 310.938	Negative charged surface: 263.114	Volume: 324.625
Hydrophobic surface: 535.136	Hydrophilic surface: 41.525

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.