MMsINC Database Search


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MMsINC code: MMs00418507

Type: Ionized
Formula: C₁₄H₃₁N₃O+2

SMILES:

O=C(N1CCCC1)C([NH2+]CCC[NH+](CC)CC)C

InChI:

InChI=1/C14H29N3O/c1-4-16(5-2)10-8-9-15-13(3)14(18)17-11-6-7-12-17/h13,15H,4-12H2,1-3H3/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9079 kcal/mol

Physical Properties
Molecular Weight: 257.422 g/mol	logS: -1.00895	SlogP: -1.1245	Reactive groups: 0

Topological Properties
Globularity: 0.106125	Sterimol/B1: 2.41562	Sterimol/B2: 3.59926	Sterimol/B3: 5.58095
Sterimol/B4: 6.36216	Sterimol/L: 15.8365

Surface and Volume Properties
Accessible surface: 576.089	Positive charged surface: 470.039	Negative charged surface: 106.05	Volume: 296.125
Hydrophobic surface: 451.903	Hydrophilic surface: 124.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00418506
ASINEX-ZINC04969464