MMsINC Database Search


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MMsINC code: MMs00623644

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O=C1N(c2cccc(C)c2C)C(=O)c2c3c1ccc(c3ccc2)C(=O)C

InChI:

InChI=1/C22H17NO3/c1-12-6-4-9-19(13(12)2)23-21(25)17-8-5-7-16-15(14(3)24)10-11-18(20(16)17)22(23)26/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.824 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.58313	SlogP: 4.45984	Reactive groups: 0

Topological Properties
Globularity: 0.0921653	Sterimol/B1: 2.56182	Sterimol/B2: 3.76401	Sterimol/B3: 6.04384
Sterimol/B4: 6.11848	Sterimol/L: 16.6347

Surface and Volume Properties
Accessible surface: 564.268	Positive charged surface: 296.268	Negative charged surface: 257.772	Volume: 324.25
Hydrophobic surface: 484.264	Hydrophilic surface: 80.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.