MMsINC Database Search


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MMsINC code: MMs00608009

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)\C=C(/C(=O)N(CC)CC)\c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-4-21(5-2)20(22)19(17-9-7-6-8-10-17)15-16-11-13-18(23-3)14-12-16/h6-15H,4-5H2,1-3H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9344 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.41313	SlogP: 4.1042	Reactive groups: 0

Topological Properties
Globularity: 0.10031	Sterimol/B1: 3.59293	Sterimol/B2: 4.57448	Sterimol/B3: 4.82474
Sterimol/B4: 5.8503	Sterimol/L: 16.435

Surface and Volume Properties
Accessible surface: 565.744	Positive charged surface: 380.033	Negative charged surface: 185.711	Volume: 326.5
Hydrophobic surface: 491.865	Hydrophilic surface: 73.879

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.