MMsINC Database Search


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MMsINC code: MMs00086716

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H19NO2/c1-15(16-9-3-2-4-10-16)23-22(24)21-17-11-5-7-13-19(17)25-20-14-8-6-12-18(20)21/h2-15,21H,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2249 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.879	SlogP: 4.8971	Reactive groups: 0

Topological Properties
Globularity: 0.106362	Sterimol/B1: 2.09084	Sterimol/B2: 2.94638	Sterimol/B3: 4.29418
Sterimol/B4: 9.4469	Sterimol/L: 15.8424

Surface and Volume Properties
Accessible surface: 586.031	Positive charged surface: 330.065	Negative charged surface: 255.966	Volume: 328.375
Hydrophobic surface: 544.732	Hydrophilic surface: 41.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.