MMsINC Database Search


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MMsINC code: MMs00753163

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(CCCN1CCCCC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C20H25NO/c1-3-10-18(11-4-1)19-12-5-6-13-20(19)22-17-9-16-21-14-7-2-8-15-21/h1,3-6,10-13H,2,7-9,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1223 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.71545	SlogP: 4.6084	Reactive groups: 0

Topological Properties
Globularity: 0.0449748	Sterimol/B1: 2.56121	Sterimol/B2: 3.1087	Sterimol/B3: 3.33811
Sterimol/B4: 9.56715	Sterimol/L: 15.687

Surface and Volume Properties
Accessible surface: 595.933	Positive charged surface: 416.15	Negative charged surface: 174.996	Volume: 320.75
Hydrophobic surface: 594.115	Hydrophilic surface: 1.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00753164
CHEMBRIDGE-ZINC03460733