MMsINC Database Search


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MMsINC code: MMs02486186

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O1CCN(CC1)\C(=C/c1ccccc1)\C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H21NO2/c25-23(21-12-6-10-19-9-4-5-11-20(19)21)22(24-13-15-26-16-14-24)17-18-7-2-1-3-8-18/h1-12,17H,13-16H2/b22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.587 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -6.09631	SlogP: 4.3958	Reactive groups: 1

Topological Properties
Globularity: 0.231838	Sterimol/B1: 2.96544	Sterimol/B2: 3.96689	Sterimol/B3: 5.65358
Sterimol/B4: 8.69717	Sterimol/L: 13.5095

Surface and Volume Properties
Accessible surface: 581.744	Positive charged surface: 355.682	Negative charged surface: 219.037	Volume: 345.625
Hydrophobic surface: 538.749	Hydrophilic surface: 42.995

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.