MMsINC Database Search


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MMsINC code: MMs01571919

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)c1n2c(cc1-c1ccccc1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3835 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -5.47831	SlogP: 4.8922	Reactive groups: 0

Topological Properties
Globularity: 0.150505	Sterimol/B1: 4.21407	Sterimol/B2: 4.25364	Sterimol/B3: 4.25652
Sterimol/B4: 8.62507	Sterimol/L: 15.1035

Surface and Volume Properties
Accessible surface: 585.066	Positive charged surface: 336.011	Negative charged surface: 249.055	Volume: 325
Hydrophobic surface: 549.806	Hydrophilic surface: 35.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.