MMsINC Database Search


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MMsINC code: MMs03369508

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C(C(=O)n1c2CCCCc2c2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C21H21NO2/c1-15(24-16-9-3-2-4-10-16)21(23)22-19-13-7-5-11-17(19)18-12-6-8-14-20(18)22/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.569 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.21684	SlogP: 4.62774	Reactive groups: 0

Topological Properties
Globularity: 0.0939033	Sterimol/B1: 4.00659	Sterimol/B2: 4.02199	Sterimol/B3: 4.4025
Sterimol/B4: 7.86267	Sterimol/L: 14.949

Surface and Volume Properties
Accessible surface: 573.392	Positive charged surface: 342.797	Negative charged surface: 224.757	Volume: 322.625
Hydrophobic surface: 520.286	Hydrophilic surface: 53.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.