MMsINC Database Search


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MMsINC code: MMs01365221

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

OCC1CCCN(C1)C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C23H24N2O2/c1-16-21(23(27)25-13-7-8-17(14-25)15-26)19-11-5-6-12-20(19)24-22(16)18-9-3-2-4-10-18/h2-6,9-12,17,26H,7-8,13-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5877 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -4.99538	SlogP: 4.05472	Reactive groups: 0

Topological Properties
Globularity: 0.0973282	Sterimol/B1: 3.08595	Sterimol/B2: 4.15897	Sterimol/B3: 5.25391
Sterimol/B4: 8.72429	Sterimol/L: 15.9465

Surface and Volume Properties
Accessible surface: 609.524	Positive charged surface: 386.98	Negative charged surface: 217.764	Volume: 359.125
Hydrophobic surface: 521.101	Hydrophilic surface: 88.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.