MMsINC Database Search


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MMsINC code: MMs03873057

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28N2O4/c1-6-27-18-13-10-16(14-19(18)28-7-2)21(26)24-23-20(25)15-8-11-17(12-9-15)22(3,4)5/h8-14H,6-7H2,1-5H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.591 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -6.35816	SlogP: 3.8563	Reactive groups: 0

Topological Properties
Globularity: 0.0129263	Sterimol/B1: 2.54863	Sterimol/B2: 3.62401	Sterimol/B3: 3.62469
Sterimol/B4: 9.04276	Sterimol/L: 21.2646

Surface and Volume Properties
Accessible surface: 723.836	Positive charged surface: 465.539	Negative charged surface: 258.296	Volume: 387.125
Hydrophobic surface: 518.565	Hydrophilic surface: 205.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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.