MMsINC Database Search


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MMsINC code: MMs01982611

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)COc1ccc(cc1C)C)c1ccc(cc1C)C

InChI:

InChI=1/C24H30N2O4/c1-17-5-7-21(19(3)13-17)29-15-23(27)25-9-11-26(12-10-25)24(28)16-30-22-8-6-18(2)14-20(22)4/h5-8,13-14H,9-12,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.167 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -4.83076	SlogP: 3.04888	Reactive groups: 0

Topological Properties
Globularity: 0.0117176	Sterimol/B1: 2.31486	Sterimol/B2: 2.87031	Sterimol/B3: 3.14997
Sterimol/B4: 9.0964	Sterimol/L: 21.284

Surface and Volume Properties
Accessible surface: 747.516	Positive charged surface: 502.317	Negative charged surface: 245.199	Volume: 413
Hydrophobic surface: 677.872	Hydrophilic surface: 69.644

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.