MMsINC Database Search


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MMsINC code: MMs00256869

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1N(CCCCCC(=O)Nc2ccc(cc2)C(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O4/c1-15(25)16-10-12-17(13-11-16)23-20(26)9-3-2-6-14-24-21(27)18-7-4-5-8-19(18)22(24)28/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8237 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.73066	SlogP: 3.6843	Reactive groups: 0

Topological Properties
Globularity: 0.0285337	Sterimol/B1: 3.41246	Sterimol/B2: 3.57221	Sterimol/B3: 4.64128
Sterimol/B4: 5.22843	Sterimol/L: 22.7559

Surface and Volume Properties
Accessible surface: 688.351	Positive charged surface: 417.164	Negative charged surface: 271.187	Volume: 364.25
Hydrophobic surface: 524.283	Hydrophilic surface: 164.068

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.