MMsINC Database Search


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MMsINC code: MMs03807896

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C(C1(N)C2CC(CC2)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.791 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.45418	SlogP: 3.7805	Reactive groups: 0

Topological Properties
Globularity: 0.215643	Sterimol/B1: 2.48086	Sterimol/B2: 3.00523	Sterimol/B3: 4.44926
Sterimol/B4: 7.49862	Sterimol/L: 12.6772

Surface and Volume Properties
Accessible surface: 484.783	Positive charged surface: 315.171	Negative charged surface: 169.613	Volume: 295.25
Hydrophobic surface: 436.49	Hydrophilic surface: 48.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.