MMsINC Database Search


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MMsINC code: MMs01315817

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-4-19(17-11-7-5-8-12-17)21(24)25-15-20(23)22(16(2)3)18-13-9-6-10-14-18/h5-14,16,19H,4,15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.953 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.08993	SlogP: 4.165	Reactive groups: 0

Topological Properties
Globularity: 0.0815454	Sterimol/B1: 2.17327	Sterimol/B2: 2.98703	Sterimol/B3: 4.79872
Sterimol/B4: 7.87888	Sterimol/L: 18.0475

Surface and Volume Properties
Accessible surface: 627.308	Positive charged surface: 385.422	Negative charged surface: 241.886	Volume: 351.25
Hydrophobic surface: 523.853	Hydrophilic surface: 103.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.