MMsINC Database Search


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MMsINC code: MMs00268584

Type: Ionized
Formula: C₁₂H₂₄N₄O₂+2

SMILES:

O=C(N1CC[NH+](CC1)C)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C12H22N4O2/c1-13-3-7-15(8-4-13)11(17)12(18)16-9-5-14(2)6-10-16/h3-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0768 kcal/mol

Physical Properties
Molecular Weight: 256.35 g/mol	logS: 0.23162	SlogP: -4.2998	Reactive groups: 0

Topological Properties
Globularity: 0.121874	Sterimol/B1: 2.17179	Sterimol/B2: 3.33997	Sterimol/B3: 3.65084
Sterimol/B4: 6.17134	Sterimol/L: 14.1613

Surface and Volume Properties
Accessible surface: 493.101	Positive charged surface: 444.661	Negative charged surface: 48.4401	Volume: 263.25
Hydrophobic surface: 342.386	Hydrophilic surface: 150.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00268583
ASINEX-ZINC02312436