MMsINC Database Search


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MMsINC code: MMs01181044

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1c2c(cc1CN(C(=O)c1ccncc1)CC1CCCCC1)cccc2

InChI:

InChI=1/C22H24N2O2/c25-22(18-10-12-23-13-11-18)24(15-17-6-2-1-3-7-17)16-20-14-19-8-4-5-9-21(19)26-20/h4-5,8-14,17H,1-3,6-7,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.791 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.7074	SlogP: 5.3169	Reactive groups: 0

Topological Properties
Globularity: 0.0585386	Sterimol/B1: 2.86451	Sterimol/B2: 3.50855	Sterimol/B3: 3.89784
Sterimol/B4: 9.7017	Sterimol/L: 15.7241

Surface and Volume Properties
Accessible surface: 611.422	Positive charged surface: 417.101	Negative charged surface: 188.264	Volume: 348.75
Hydrophobic surface: 559.91	Hydrophilic surface: 51.512

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.