MMsINC Database Search


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MMsINC code: MMs00450938

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)C(NC)CC(C)C)Cc1ccccc1)C

InChI:

InChI=1/C17H26N2O3/c1-12(2)10-14(18-3)16(20)19-15(17(21)22-4)11-13-8-6-5-7-9-13/h5-9,12,14-15,18H,10-11H2,1-4H3,(H,19,20)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.159 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.32701	SlogP: 1.52097	Reactive groups: 0

Topological Properties
Globularity: 0.150205	Sterimol/B1: 2.30886	Sterimol/B2: 5.1223	Sterimol/B3: 5.90433
Sterimol/B4: 7.80039	Sterimol/L: 14.0835

Surface and Volume Properties
Accessible surface: 589.745	Positive charged surface: 422.16	Negative charged surface: 167.585	Volume: 319.25
Hydrophobic surface: 482.116	Hydrophilic surface: 107.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.