MMsINC Database Search


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MMsINC code: MMs00212536

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccc(NC(=O)C)cc2)C1=O

InChI:

InChI=1/C22H23N3O4/c1-4-25(5-2)18-11-6-15-12-19(22(28)29-20(15)13-18)21(27)24-17-9-7-16(8-10-17)23-14(3)26/h6-13H,4-5H2,1-3H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.789 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.5683	SlogP: 3.4323	Reactive groups: 0

Topological Properties
Globularity: 0.0157435	Sterimol/B1: 2.09942	Sterimol/B2: 2.57211	Sterimol/B3: 4.38358
Sterimol/B4: 6.29526	Sterimol/L: 21.6736

Surface and Volume Properties
Accessible surface: 680.218	Positive charged surface: 420.828	Negative charged surface: 259.39	Volume: 375.375
Hydrophobic surface: 481.188	Hydrophilic surface: 199.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.