MMsINC Database Search


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MMsINC code: MMs02380483

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1CCN(CC1)C(CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(17-9-5-2-6-10-17)15-18(16-7-3-1-4-8-16)20-11-13-22-14-12-20/h1-10,18H,11-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.762 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.52898	SlogP: 3.4284	Reactive groups: 0

Topological Properties
Globularity: 0.152214	Sterimol/B1: 2.16235	Sterimol/B2: 4.11492	Sterimol/B3: 4.2058
Sterimol/B4: 8.13393	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 541.713	Positive charged surface: 354.493	Negative charged surface: 187.22	Volume: 301.875
Hydrophobic surface: 505.361	Hydrophilic surface: 36.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02380484
NCID-ZINC03151741