MMsINC Database Search


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MMsINC code: MMs00418351

Type: Ionized
Formula: C₁₇H₂₈N₃O+

SMILES:

O=C(N1CCCc2c1cccc2)CNCC[NH+](CC)CC

InChI:

InChI=1/C17H27N3O/c1-3-19(4-2)13-11-18-14-17(21)20-12-7-9-15-8-5-6-10-16(15)20/h5-6,8,10,18H,3-4,7,9,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.819 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -2.16148	SlogP: 0.48007	Reactive groups: 0

Topological Properties
Globularity: 0.0387287	Sterimol/B1: 2.24124	Sterimol/B2: 3.36858	Sterimol/B3: 4.92079
Sterimol/B4: 6.48234	Sterimol/L: 17.2259

Surface and Volume Properties
Accessible surface: 596.56	Positive charged surface: 446.648	Negative charged surface: 149.912	Volume: 316.75
Hydrophobic surface: 494.899	Hydrophilic surface: 101.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00418350
ASINEX-ZINC04969339