MMsINC Database Search


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MMsINC code: MMs03018049

Type: Ionized
Formula: C₁₁H₂₆N₄O₃+2

SMILES:

OCC(NC(=O)C(NC(=O)C[NH3+])C)CCCC[NH3+]

InChI:

InChI=1/C11H24N4O3/c1-8(14-10(17)6-13)11(18)15-9(7-16)4-2-3-5-12/h8-9,16H,2-7,12-13H2,1H3,(H,14,17)(H,15,18)/p+2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0054 kcal/mol

Physical Properties
Molecular Weight: 262.354 g/mol	logS: 0.0004	SlogP: -3.3777	Reactive groups: 0

Topological Properties
Globularity: 0.0645948	Sterimol/B1: 2.16221	Sterimol/B2: 4.21863	Sterimol/B3: 4.99199
Sterimol/B4: 5.93298	Sterimol/L: 16.581

Surface and Volume Properties
Accessible surface: 554.133	Positive charged surface: 463.42	Negative charged surface: 90.7128	Volume: 271.5
Hydrophobic surface: 267.113	Hydrophilic surface: 287.02

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03018048
PUBCHEM-ZINC03591090