MMsINC Database Search


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MMsINC code: MMs00377605

Type: Ionized
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(NCc1ccccc1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C14H21N3O/c1-2-16-8-10-17(11-9-16)14(18)15-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.827 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -1.61579	SlogP: 0.383	Reactive groups: 0

Topological Properties
Globularity: 0.0611573	Sterimol/B1: 2.3091	Sterimol/B2: 3.10322	Sterimol/B3: 3.68572
Sterimol/B4: 6.39206	Sterimol/L: 15.5762

Surface and Volume Properties
Accessible surface: 513.323	Positive charged surface: 384.583	Negative charged surface: 128.741	Volume: 264.875
Hydrophobic surface: 420.84	Hydrophilic surface: 92.483

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

MMs00377604
ASINEX-ZINC04847585