MMsINC Database Search


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MMsINC code: MMs03274367

Type: Neutral
Formula: C₁₉H₂₇N₃O₄

SMILES:

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

InChI:

InChI=1/C19H27N3O4/c1-14(2)20-18(24)13-21-8-10-22(11-9-21)16(19(25)26)12-17(23)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,24)(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.615 kcal/mol

Physical Properties
Molecular Weight: 361.442 g/mol	logS: -2.33916	SlogP: 0.8548	Reactive groups: 0

Topological Properties
Globularity: 0.0936587	Sterimol/B1: 3.06402	Sterimol/B2: 3.1174	Sterimol/B3: 4.89119
Sterimol/B4: 7.94639	Sterimol/L: 17.7437

Surface and Volume Properties
Accessible surface: 648.902	Positive charged surface: 455.719	Negative charged surface: 193.183	Volume: 353.75
Hydrophobic surface: 470.613	Hydrophilic surface: 178.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.