MMsINC Database Search


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MMsINC code: MMs02625466

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C)c1cc2c(cc1OC)cc(nc2Cc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.776 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.57639	SlogP: 4.40514	Reactive groups: 0

Topological Properties
Globularity: 0.156432	Sterimol/B1: 2.46206	Sterimol/B2: 2.88038	Sterimol/B3: 4.76544
Sterimol/B4: 10.5507	Sterimol/L: 14.4565

Surface and Volume Properties
Accessible surface: 569.06	Positive charged surface: 401.704	Negative charged surface: 158.493	Volume: 316.25
Hydrophobic surface: 528.835	Hydrophilic surface: 40.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.