MMsINC Database Search


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MMsINC code: MMs03612930

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OCc1ccc(cc1)C(=O)NC(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-16-7-11-19(12-8-16)21(18-5-3-2-4-6-18)23-22(25)20-13-9-17(15-24)10-14-20/h2-14,21,24H,15H2,1H3,(H,23,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8948 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.31175	SlogP: 4.36862	Reactive groups: 0

Topological Properties
Globularity: 0.106785	Sterimol/B1: 2.25765	Sterimol/B2: 4.14661	Sterimol/B3: 4.17917
Sterimol/B4: 10.0908	Sterimol/L: 16.4194

Surface and Volume Properties
Accessible surface: 627.759	Positive charged surface: 358.299	Negative charged surface: 269.459	Volume: 340.5
Hydrophobic surface: 534.399	Hydrophilic surface: 93.36

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

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.