MMsINC Database Search


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MMsINC code: MMs01032189

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)NCCCOC)c1C)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7722 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -3.81707	SlogP: 3.36774	Reactive groups: 0

Topological Properties
Globularity: 0.0807346	Sterimol/B1: 2.15565	Sterimol/B2: 2.38867	Sterimol/B3: 6.28096
Sterimol/B4: 11.1824	Sterimol/L: 18.773

Surface and Volume Properties
Accessible surface: 700.82	Positive charged surface: 492.985	Negative charged surface: 207.835	Volume: 380.75
Hydrophobic surface: 597.809	Hydrophilic surface: 103.011

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.