MMsINC Database Search


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MMsINC code: MMs01428466

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)CNC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C19H28N2O3/c1-13-11-21(12-14(2)24-13)17(22)10-20-18(23)15-6-8-16(9-7-15)19(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,20,23)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.975 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -4.56307	SlogP: 2.3497	Reactive groups: 0

Topological Properties
Globularity: 0.0372654	Sterimol/B1: 2.45825	Sterimol/B2: 3.59967	Sterimol/B3: 3.63331
Sterimol/B4: 6.44208	Sterimol/L: 18.7977

Surface and Volume Properties
Accessible surface: 618.78	Positive charged surface: 421.908	Negative charged surface: 196.872	Volume: 344.125
Hydrophobic surface: 440.978	Hydrophilic surface: 177.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.