MMsINC Database Search


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MMsINC code: MMs00747341

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CCn1c2c(c3c1cccc3)cccc2)c1ccc(cc1OC)C

InChI:

InChI=1/C22H21NO2/c1-16-11-12-21(22(15-16)24-2)25-14-13-23-19-9-5-3-7-17(19)18-8-4-6-10-20(18)23/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.478 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.78449	SlogP: 5.45692	Reactive groups: 0

Topological Properties
Globularity: 0.1297	Sterimol/B1: 2.41292	Sterimol/B2: 5.95562	Sterimol/B3: 5.97647
Sterimol/B4: 7.52338	Sterimol/L: 15.7552

Surface and Volume Properties
Accessible surface: 619.932	Positive charged surface: 381.63	Negative charged surface: 227.661	Volume: 339.375
Hydrophobic surface: 606.261	Hydrophilic surface: 13.671

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.