MMsINC Database Search


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MMsINC code: MMs01118361

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(cc2)C(C)C)ccc1NC(=O)C(C)C

InChI:

InChI=1/C21H26N2O3/c1-13(2)15-6-8-16(9-7-15)21(25)22-17-10-11-18(19(12-17)26-5)23-20(24)14(3)4/h6-14H,1-5H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.033 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.5226	SlogP: 4.6654	Reactive groups: 0

Topological Properties
Globularity: 0.0252637	Sterimol/B1: 2.14913	Sterimol/B2: 3.95243	Sterimol/B3: 4.87563
Sterimol/B4: 6.63687	Sterimol/L: 20.432

Surface and Volume Properties
Accessible surface: 675.702	Positive charged surface: 458.934	Negative charged surface: 216.768	Volume: 357.375
Hydrophobic surface: 521.77	Hydrophilic surface: 153.932

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.