MMsINC Database Search


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MMsINC code: MMs01292914

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C)c1c(OC)cc(NC(=O)N2CCC(CC2)Cc2ccccc2)cc1OC

InChI:

InChI=1/C22H28N2O4/c1-26-19-14-18(15-20(27-2)21(19)28-3)23-22(25)24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.986 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.24487	SlogP: 4.19897	Reactive groups: 0

Topological Properties
Globularity: 0.0379483	Sterimol/B1: 2.36574	Sterimol/B2: 2.79933	Sterimol/B3: 4.24769
Sterimol/B4: 9.39224	Sterimol/L: 19.7213

Surface and Volume Properties
Accessible surface: 685.256	Positive charged surface: 540.167	Negative charged surface: 145.088	Volume: 380
Hydrophobic surface: 635.077	Hydrophilic surface: 50.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.