MMsINC Database Search


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MMsINC code: MMs01678062

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCN(\C(=C\C(=O)c1ccc(cc1)C)\C)C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-16-9-11-18(12-10-16)20(22)15-17(2)21(3)13-14-23-19-7-5-4-6-8-19/h4-12,15H,13-14H2,1-3H3/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.758 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.48505	SlogP: 4.09232	Reactive groups: 1

Topological Properties
Globularity: 0.0974729	Sterimol/B1: 3.51086	Sterimol/B2: 3.8922	Sterimol/B3: 4.97828
Sterimol/B4: 6.23128	Sterimol/L: 18.0634

Surface and Volume Properties
Accessible surface: 604.911	Positive charged surface: 380.186	Negative charged surface: 224.725	Volume: 324.75
Hydrophobic surface: 572.311	Hydrophilic surface: 32.6

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: no related molecules available.