MMsINC Database Search


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MMsINC code: MMs03194144

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C23H26N2O4/c1-4-13-28-19-11-8-17(9-12-19)24-22(26)20-14-16-7-10-18(25(5-2)6-3)15-21(16)29-23(20)27/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.077 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.93821	SlogP: 4.2627	Reactive groups: 0

Topological Properties
Globularity: 0.0250071	Sterimol/B1: 2.85101	Sterimol/B2: 2.9644	Sterimol/B3: 4.4646
Sterimol/B4: 5.70233	Sterimol/L: 22.7745

Surface and Volume Properties
Accessible surface: 704.618	Positive charged surface: 457.716	Negative charged surface: 246.902	Volume: 387.625
Hydrophobic surface: 525.091	Hydrophilic surface: 179.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.