MMsINC Database Search


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MMsINC code: MMs03541789

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

OC(=O)C=1CN(CCC=1)CCC=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6301 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -4.27702	SlogP: 4.04239	Reactive groups: 0

Topological Properties
Globularity: 0.0810056	Sterimol/B1: 3.57968	Sterimol/B2: 3.57987	Sterimol/B3: 3.92687
Sterimol/B4: 7.52917	Sterimol/L: 16.4111

Surface and Volume Properties
Accessible surface: 605.878	Positive charged surface: 399.039	Negative charged surface: 206.839	Volume: 345.75
Hydrophobic surface: 495.84	Hydrophilic surface: 110.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.