MMsINC Database Search


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MMsINC code: MMs02225898

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

OC1C(c2c(N(C1=O)c1ccccc1)cccc2)(C)c1ccccc1

InChI:

InChI=1/C22H19NO2/c1-22(16-10-4-2-5-11-16)18-14-8-9-15-19(18)23(21(25)20(22)24)17-12-6-3-7-13-17/h2-15,20,24H,1H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.129 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.1304	SlogP: 4.0318	Reactive groups: 0

Topological Properties
Globularity: 0.305735	Sterimol/B1: 3.67366	Sterimol/B2: 4.12102	Sterimol/B3: 5.37816
Sterimol/B4: 6.87907	Sterimol/L: 12.8992

Surface and Volume Properties
Accessible surface: 542.741	Positive charged surface: 306.183	Negative charged surface: 236.558	Volume: 324.375
Hydrophobic surface: 466.742	Hydrophilic surface: 75.999

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

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.