MMsINC Database Search


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MMsINC code: MMs01673494

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O=C1Nc2c(N(C(=O)COC(=O)CCC3CCCCC3)C1(C)C)cccc2

InChI:

InChI=1/C21H28N2O4/c1-21(2)20(26)22-16-10-6-7-11-17(16)23(21)18(24)14-27-19(25)13-12-15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.277 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -6.09291	SlogP: 3.654	Reactive groups: 1

Topological Properties
Globularity: 0.0305588	Sterimol/B1: 2.53497	Sterimol/B2: 2.89899	Sterimol/B3: 3.92668
Sterimol/B4: 7.88245	Sterimol/L: 19.6212

Surface and Volume Properties
Accessible surface: 642.626	Positive charged surface: 432.419	Negative charged surface: 210.207	Volume: 361.75
Hydrophobic surface: 490.908	Hydrophilic surface: 151.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.