MMsINC Database Search


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MMsINC code: MMs00649480

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCC(CC1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C23H28N2O4/c1-4-16-7-5-6-8-19(16)24-22(26)17-11-13-25(14-12-17)23(27)18-9-10-20(28-2)21(15-18)29-3/h5-10,15,17H,4,11-14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.833 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.50676	SlogP: 3.75707	Reactive groups: 0

Topological Properties
Globularity: 0.0966243	Sterimol/B1: 2.67717	Sterimol/B2: 4.46814	Sterimol/B3: 5.06998
Sterimol/B4: 7.37517	Sterimol/L: 19.0228

Surface and Volume Properties
Accessible surface: 689.688	Positive charged surface: 498.154	Negative charged surface: 191.533	Volume: 389.75
Hydrophobic surface: 599.323	Hydrophilic surface: 90.365

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.