MMsINC Database Search


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MMsINC code: MMs00912337

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(C)c1cc2c3c(n(c2cc1)CCCCCC)cccc3

InChI:

InChI=1/C20H23NO/c1-3-4-5-8-13-21-19-10-7-6-9-17(19)18-14-16(15(2)22)11-12-20(18)21/h6-7,9-12,14H,3-5,8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1232 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.80238	SlogP: 5.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0523949	Sterimol/B1: 2.17664	Sterimol/B2: 4.41562	Sterimol/B3: 4.63154
Sterimol/B4: 7.82293	Sterimol/L: 17.4804

Surface and Volume Properties
Accessible surface: 582.48	Positive charged surface: 359.304	Negative charged surface: 213.304	Volume: 315
Hydrophobic surface: 516.963	Hydrophilic surface: 65.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.