MMsINC Database Search


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MMsINC code: MMs01809730

Type: Neutral
Formula: C₂₄H₂₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CC(C)C

InChI:

InChI=1/C24H28N2O4/c1-15(2)13-26(24(28)17-7-9-21(29-4)22(12-17)30-5)14-19-11-18-10-16(3)6-8-20(18)25-23(19)27/h6-12,15H,13-14H2,1-5H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.032 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -5.36469	SlogP: 4.14612	Reactive groups: 0

Topological Properties
Globularity: 0.0835313	Sterimol/B1: 3.5633	Sterimol/B2: 4.31732	Sterimol/B3: 5.08274
Sterimol/B4: 8.62423	Sterimol/L: 18.2212

Surface and Volume Properties
Accessible surface: 689.766	Positive charged surface: 485.997	Negative charged surface: 203.769	Volume: 404.25
Hydrophobic surface: 562.261	Hydrophilic surface: 127.505

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.