MMsINC Database Search


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MMsINC code: MMs02264907

Type: Neutral
Formula: C₂₁H₃₀N₂O₄

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(C)(C)c1[nH]c(C)c(C(OCC)=O)c1C)CC

InChI:

InChI=1/C21H30N2O4/c1-9-26-19(24)15-11(3)17(22-13(15)5)21(7,8)18-12(4)16(14(6)23-18)20(25)27-10-2/h22-23H,9-10H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6133 kcal/mol

Physical Properties
Molecular Weight: 374.481 g/mol	logS: -3.14923	SlogP: 4.25578	Reactive groups: 0

Topological Properties
Globularity: 0.188816	Sterimol/B1: 2.9192	Sterimol/B2: 4.00244	Sterimol/B3: 5.83214
Sterimol/B4: 6.73079	Sterimol/L: 18.5809

Surface and Volume Properties
Accessible surface: 688.353	Positive charged surface: 455.539	Negative charged surface: 232.814	Volume: 381.625
Hydrophobic surface: 520.752	Hydrophilic surface: 167.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.