MMsINC Database Search


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MMsINC code: MMs00732032

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C1N(c2cc(ccc2C)C)C(=O)CC1C(C)c1ccccc1

InChI:

InChI=1/C20H21NO2/c1-13-9-10-14(2)18(11-13)21-19(22)12-17(20(21)23)15(3)16-7-5-4-6-8-16/h4-11,15,17H,12H2,1-3H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3355 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.63451	SlogP: 3.98664	Reactive groups: 0

Topological Properties
Globularity: 0.198138	Sterimol/B1: 2.40711	Sterimol/B2: 4.42883	Sterimol/B3: 5.64052
Sterimol/B4: 6.7681	Sterimol/L: 13.6901

Surface and Volume Properties
Accessible surface: 550.829	Positive charged surface: 318.498	Negative charged surface: 232.331	Volume: 314.25
Hydrophobic surface: 478.989	Hydrophilic surface: 71.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.