MMsINC Database Search


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MMsINC code: MMs00725078

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)CNC(=O)NCc1ccc(OCCC)cc1

InChI:

InChI=1/C21H28N2O3/c1-4-13-25-19-9-5-17(6-10-19)14-22-21(24)23-15-18-7-11-20(12-8-18)26-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7272 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -4.42429	SlogP: 4.7948	Reactive groups: 1

Topological Properties
Globularity: 0.033927	Sterimol/B1: 2.19178	Sterimol/B2: 3.16812	Sterimol/B3: 4.38562
Sterimol/B4: 8.4988	Sterimol/L: 22.0921

Surface and Volume Properties
Accessible surface: 725.052	Positive charged surface: 492.199	Negative charged surface: 232.853	Volume: 368.625
Hydrophobic surface: 568.212	Hydrophilic surface: 156.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.