MMsINC Database Search


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MMsINC code: MMs03614038

Type: Neutral
Formula: C₁₉H₂₇N₃O₄

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)C(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C19H27N3O4/c1-4-26-19(25)22-12-10-21(11-13-22)18(24)16(14(2)3)20-17(23)15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8187 kcal/mol

Physical Properties
Molecular Weight: 361.442 g/mol	logS: -2.94779	SlogP: 1.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0885496	Sterimol/B1: 2.28591	Sterimol/B2: 2.67978	Sterimol/B3: 6.22136
Sterimol/B4: 6.24026	Sterimol/L: 19.646

Surface and Volume Properties
Accessible surface: 636.37	Positive charged surface: 438.651	Negative charged surface: 197.719	Volume: 354.875
Hydrophobic surface: 497.319	Hydrophilic surface: 139.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.