MMsINC Database Search


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MMsINC code: MMs02828599

Type: Neutral
Formula: C₁₆H₂₅N₃O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1[nH+]cc([O-])cc1)C(=O)NCCC

InChI:

InChI=1/C16H25N3O4/c1-5-8-17-14(21)13(19-15(22)23-16(2,3)4)9-11-6-7-12(20)10-18-11/h6-7,10,13,20H,5,8-9H2,1-4H3,(H,17,21)(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3046 kcal/mol

Physical Properties
Molecular Weight: 323.393 g/mol	logS: -2.12137	SlogP: 1.60647	Reactive groups: 0

Topological Properties
Globularity: 0.0934207	Sterimol/B1: 3.45657	Sterimol/B2: 3.55979	Sterimol/B3: 4.04789
Sterimol/B4: 9.38828	Sterimol/L: 15.5342

Surface and Volume Properties
Accessible surface: 612.296	Positive charged surface: 406.147	Negative charged surface: 206.149	Volume: 320.5
Hydrophobic surface: 402.829	Hydrophilic surface: 209.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.