MMsINC Database Search


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MMsINC code: MMs00696830

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCC)c1ccc(cc1)\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H23NO2/c1-2-16-23-19-11-8-18(9-12-19)10-13-20(22)21-15-14-17-6-4-3-5-7-17/h3-13H,2,14-16H2,1H3,(H,21,22)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7634 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.44556	SlogP: 3.84747	Reactive groups: 0

Topological Properties
Globularity: 0.0196999	Sterimol/B1: 1.98198	Sterimol/B2: 3.61727	Sterimol/B3: 3.61793
Sterimol/B4: 7.19636	Sterimol/L: 22.6035

Surface and Volume Properties
Accessible surface: 644.592	Positive charged surface: 400.951	Negative charged surface: 243.641	Volume: 327.75
Hydrophobic surface: 562.058	Hydrophilic surface: 82.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.