MMsINC Database Search


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MMsINC code: MMs00906396

Type: Neutral
Formula: C₂₁H₃₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C1N(CCC)C(=O)CN(C1=O)C1CCCCC1

InChI:

InChI=1/C21H30N2O4/c1-4-12-22-19(24)14-23(16-8-6-5-7-9-16)21(25)20(22)15-10-11-17(26-2)18(13-15)27-3/h10-11,13,16,20H,4-9,12,14H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.891 kcal/mol

Physical Properties
Molecular Weight: 374.481 g/mol	logS: -3.74132	SlogP: 3.2539	Reactive groups: 0

Topological Properties
Globularity: 0.252592	Sterimol/B1: 2.35981	Sterimol/B2: 4.69041	Sterimol/B3: 5.07028
Sterimol/B4: 11.0795	Sterimol/L: 14.1113

Surface and Volume Properties
Accessible surface: 657.62	Positive charged surface: 516.697	Negative charged surface: 140.923	Volume: 371.75
Hydrophobic surface: 568.435	Hydrophilic surface: 89.185

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.