MMsINC Database Search


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MMsINC code: MMs03032641

Type: Neutral
Formula: C₁₁H₂₂N₄O₄

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)CCC(=O)N

InChI:

InChI=1/C11H22N4O4/c12-6-2-1-3-7(13)10(17)15-8(11(18)19)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.726 kcal/mol

Physical Properties
Molecular Weight: 274.321 g/mol	logS: -0.10923	SlogP: -1.7224	Reactive groups: 0

Topological Properties
Globularity: 0.104484	Sterimol/B1: 3.9256	Sterimol/B2: 3.98625	Sterimol/B3: 4.36833
Sterimol/B4: 6.28273	Sterimol/L: 16.0477

Surface and Volume Properties
Accessible surface: 543.246	Positive charged surface: 406.55	Negative charged surface: 136.696	Volume: 261.125
Hydrophobic surface: 201.27	Hydrophilic surface: 341.976

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

MMs03032642
PUBCHEM-ZINC03645319