MMsINC Database Search


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MMsINC code: MMs03644924

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O1CCN(NC(=O)C(NC(=O)C(C)c2ccccc2)CO)CC1

InChI:

InChI=1/C16H23N3O4/c1-12(13-5-3-2-4-6-13)15(21)17-14(11-20)16(22)18-19-7-9-23-10-8-19/h2-6,12,14,20H,7-11H2,1H3,(H,17,21)(H,18,22)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.253 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.82863	SlogP: -0.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0659445	Sterimol/B1: 2.2096	Sterimol/B2: 3.84437	Sterimol/B3: 5.2287
Sterimol/B4: 5.28325	Sterimol/L: 17.7586

Surface and Volume Properties
Accessible surface: 592.604	Positive charged surface: 431.33	Negative charged surface: 161.274	Volume: 309.25
Hydrophobic surface: 453.229	Hydrophilic surface: 139.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.