MMsINC Database Search


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MMsINC code: MMs02406540

Type: Neutral
Formula: C₂₈H₃₈N₂O₄

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(OCCCCC)cc1

InChI:

InChI=1/C28H38N2O4/c1-3-5-7-21-33-25-13-9-23(10-14-25)27(31)29-17-19-30(20-18-29)28(32)24-11-15-26(16-12-24)34-22-8-6-4-2/h9-16H,3-8,17-22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.787 kcal/mol

Physical Properties
Molecular Weight: 466.622 g/mol	logS: -6.62794	SlogP: 5.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0334075	Sterimol/B1: 2.60652	Sterimol/B2: 4.52361	Sterimol/B3: 4.93282
Sterimol/B4: 12.0941	Sterimol/L: 21.1178

Surface and Volume Properties
Accessible surface: 873.553	Positive charged surface: 620.932	Negative charged surface: 252.622	Volume: 480.625
Hydrophobic surface: 745.956	Hydrophilic surface: 127.597

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.