MMsINC Database Search


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MMsINC code: MMs00418429

Type: Ionized
Formula: C₁₄H₃₁N₃O+2

SMILES:

O=C(N1CCCCC1C)C([NH2+]CCC[NH+](C)C)C

InChI:

InChI=1/C14H29N3O/c1-12-8-5-6-11-17(12)14(18)13(2)15-9-7-10-16(3)4/h12-13,15H,5-11H2,1-4H3/p+2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.565 kcal/mol

Physical Properties
Molecular Weight: 257.422 g/mol	logS: -0.88351	SlogP: -1.1261	Reactive groups: 0

Topological Properties
Globularity: 0.0845526	Sterimol/B1: 2.01661	Sterimol/B2: 3.33494	Sterimol/B3: 4.72831
Sterimol/B4: 6.86606	Sterimol/L: 16.5084

Surface and Volume Properties
Accessible surface: 559.443	Positive charged surface: 488.96	Negative charged surface: 70.4831	Volume: 294.125
Hydrophobic surface: 429.172	Hydrophilic surface: 130.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00418428
ASINEX-ZINC04969403