MMsINC Database Search


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MMsINC code: MMs00484161

Type: Ionized
Formula: C₁₀H₂₄N₄O₃+2

SMILES:

O=C(NC(CCC[NH3+])C(=O)[O-])C([NH3+])CCC[NH3+]

InChI:

InChI=1/C10H22N4O3/c11-5-1-3-7(13)9(15)14-8(10(16)17)4-2-6-12/h7-8H,1-6,11-13H2,(H,14,15)(H,16,17)/p+2/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.13265 kcal/mol

Physical Properties
Molecular Weight: 248.327 g/mol	logS: 0.17261	SlogP: -5.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0371862	Sterimol/B1: 2.82769	Sterimol/B2: 3.19831	Sterimol/B3: 4.14279
Sterimol/B4: 4.50136	Sterimol/L: 15.9506

Surface and Volume Properties
Accessible surface: 508.749	Positive charged surface: 426.393	Negative charged surface: 82.3564	Volume: 248.25
Hydrophobic surface: 212.43	Hydrophilic surface: 296.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 3
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:

MMs00484160
BACHEM-ZINC02561080