MMsINC Database Search


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MMsINC code: MMs00957842

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)N(CC)CC)c1ccc(OC)cc1

InChI:

InChI=1/C23H28N2O4/c1-5-24(6-2)23(27)20-15-21(26)25(17-9-13-19(29-4)14-10-17)22(20)16-7-11-18(28-3)12-8-16/h7-14,20,22H,5-6,15H2,1-4H3/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.903 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -3.85788	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.126671	Sterimol/B1: 2.23685	Sterimol/B2: 5.39147	Sterimol/B3: 5.5026
Sterimol/B4: 6.91611	Sterimol/L: 16.829

Surface and Volume Properties
Accessible surface: 662.596	Positive charged surface: 476.233	Negative charged surface: 186.363	Volume: 391
Hydrophobic surface: 550.686	Hydrophilic surface: 111.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.