MMsINC Database Search


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MMsINC code: MMs02703483

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C(C)C)c1ccccc1

InChI:

InChI=1/C20H21NO2/c1-15(2)20(22)18-14-21(19-11-7-6-10-17(18)19)12-13-23-16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.266 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.12932	SlogP: 4.8254	Reactive groups: 0

Topological Properties
Globularity: 0.0884356	Sterimol/B1: 2.53306	Sterimol/B2: 3.31046	Sterimol/B3: 4.80515
Sterimol/B4: 9.31008	Sterimol/L: 16.3959

Surface and Volume Properties
Accessible surface: 598.826	Positive charged surface: 352.651	Negative charged surface: 239.912	Volume: 318
Hydrophobic surface: 521.315	Hydrophilic surface: 77.511

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.