MMsINC Database Search


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MMsINC code: MMs00418024

Type: Ionized
Formula: C₁₅H₃₁N₃O+2

SMILES:

O=C(NC(C)C)C[NH+]1CCC([NH+]2CCCCC2)CC1

InChI:

InChI=1/C15H29N3O/c1-13(2)16-15(19)12-17-10-6-14(7-11-17)18-8-4-3-5-9-18/h13-14H,3-12H2,1-2H3,(H,16,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8857 kcal/mol

Physical Properties
Molecular Weight: 269.433 g/mol	logS: -1.47106	SlogP: -1.3729	Reactive groups: 0

Topological Properties
Globularity: 0.0551992	Sterimol/B1: 2.87154	Sterimol/B2: 3.01164	Sterimol/B3: 4.23038
Sterimol/B4: 5.58247	Sterimol/L: 17.2943

Surface and Volume Properties
Accessible surface: 562.518	Positive charged surface: 474.058	Negative charged surface: 88.4601	Volume: 301
Hydrophobic surface: 451.957	Hydrophilic surface: 110.561

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

MMs00418023
ASINEX-ZINC04968982