MMsINC Database Search


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MMsINC code: MMs03796843

Type: Neutral
Formula: C₁₁H₂₁N₃O₄

SMILES:

O(C(=O)C(NC(=O)CNC(=O)C)CCCCN)C

InChI:

InChI=1/C11H21N3O4/c1-8(15)13-7-10(16)14-9(11(17)18-2)5-3-4-6-12/h9H,3-7,12H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9467 kcal/mol

Physical Properties
Molecular Weight: 259.306 g/mol	logS: -0.64788	SlogP: -1.0907	Reactive groups: 0

Topological Properties
Globularity: 0.0527448	Sterimol/B1: 2.54833	Sterimol/B2: 3.53096	Sterimol/B3: 3.5878
Sterimol/B4: 8.68851	Sterimol/L: 15.6789

Surface and Volume Properties
Accessible surface: 547.287	Positive charged surface: 418.657	Negative charged surface: 128.631	Volume: 254.125
Hydrophobic surface: 350.259	Hydrophilic surface: 197.028

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03796844
PUBCHEM-ZINC06562858