MMsINC Database Search


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MMsINC code: MMs01196740

Type: Neutral
Formula: C₂₁H₃₂N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)CN(C(=O)CCC2CCCC2)CC)c1C)CC

InChI:

InChI=1/C21H32N2O4/c1-5-23(18(25)12-11-16-9-7-8-10-16)13-17(24)19-14(3)20(22-15(19)4)21(26)27-6-2/h16,22H,5-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5956 kcal/mol

Physical Properties
Molecular Weight: 376.497 g/mol	logS: -4.54571	SlogP: 3.80984	Reactive groups: 0

Topological Properties
Globularity: 0.0233071	Sterimol/B1: 2.22379	Sterimol/B2: 2.48131	Sterimol/B3: 4.34109
Sterimol/B4: 8.20422	Sterimol/L: 22.073

Surface and Volume Properties
Accessible surface: 709.889	Positive charged surface: 510.155	Negative charged surface: 199.734	Volume: 388.75
Hydrophobic surface: 550.865	Hydrophilic surface: 159.024

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.