MMsINC Database Search


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MMsINC code: MMs01354946

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O(C(=O)C(NC(=O)N)CC(C)C)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H25N3O4/c1-11(2)8-14(20-17(18)23)16(22)24-10-15(21)19-9-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,21)(H3,18,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9931 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -4.0923	SlogP: 1.50382	Reactive groups: 0

Topological Properties
Globularity: 0.0444494	Sterimol/B1: 3.12362	Sterimol/B2: 4.00074	Sterimol/B3: 4.17654
Sterimol/B4: 6.1622	Sterimol/L: 19.7288

Surface and Volume Properties
Accessible surface: 647.225	Positive charged surface: 437.045	Negative charged surface: 210.181	Volume: 329.5
Hydrophobic surface: 406.262	Hydrophilic surface: 240.963

Pharmacophoric Properties
Hydrogen bond donors: 3	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.