MMsINC Database Search


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MMsINC code: MMs00291454

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1)CC

InChI:

InChI=1/C20H21NO2/c1-4-23-20(22)17-10-11-19-18(12-17)14(2)15(3)21(19)13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7822 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.51949	SlogP: 4.74954	Reactive groups: 0

Topological Properties
Globularity: 0.065893	Sterimol/B1: 3.63601	Sterimol/B2: 3.73456	Sterimol/B3: 4.30094
Sterimol/B4: 7.47957	Sterimol/L: 16.6054

Surface and Volume Properties
Accessible surface: 580.457	Positive charged surface: 352.331	Negative charged surface: 222.43	Volume: 319.375
Hydrophobic surface: 504.547	Hydrophilic surface: 75.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.