MMsINC Database Search


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MMsINC code: MMs00986544

Type: Neutral
Formula: C₂₄H₂₈N₂O₄

SMILES:

O(CC(=O)N(CCC)c1ccc(OCC)cc1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C24H28N2O4/c1-4-15-26(18-11-13-19(14-12-18)29-6-3)24(28)17-30-22-16-23(27)25(5-2)21-10-8-7-9-20(21)22/h7-14,16H,4-6,15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.93 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -5.31983	SlogP: 4.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0302174	Sterimol/B1: 2.0553	Sterimol/B2: 3.60089	Sterimol/B3: 3.88815
Sterimol/B4: 10.6263	Sterimol/L: 21.4549

Surface and Volume Properties
Accessible surface: 726.726	Positive charged surface: 470.863	Negative charged surface: 255.863	Volume: 406.125
Hydrophobic surface: 582.016	Hydrophilic surface: 144.71

Pharmacophoric Properties
Hydrogen bond donors: 0	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.