MMsINC Database Search


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MMsINC code: MMs01198428

Type: Neutral
Formula: C₂₄H₃₀N₂O₅

SMILES:

O(C)c1ccccc1C(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OCC)=O)C)CC=C

InChI:

InChI=1/C24H30N2O5/c1-8-14-26(23(28)18-12-10-11-13-19(18)30-7)17(5)22(27)20-15(3)21(24(29)31-9-2)25(6)16(20)4/h8,10-13,17H,1,9,14H2,2-7H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.56 kcal/mol

Physical Properties
Molecular Weight: 426.513 g/mol	logS: -4.07104	SlogP: 4.08604	Reactive groups: 0

Topological Properties
Globularity: 0.0281271	Sterimol/B1: 3.55307	Sterimol/B2: 3.58691	Sterimol/B3: 5.46913
Sterimol/B4: 6.95458	Sterimol/L: 20.6214

Surface and Volume Properties
Accessible surface: 715.706	Positive charged surface: 484.702	Negative charged surface: 231.004	Volume: 422.125
Hydrophobic surface: 552.768	Hydrophilic surface: 162.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.