MMsINC Database Search


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MMsINC code: MMs01797883

Type: Ionized
Formula: C₁₇H₂₈N₃O+

SMILES:

O1CCN(CC1)CC[NH2+]Cc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C17H27N3O/c1-2-9-20(8-1)17-5-3-16(4-6-17)15-18-7-10-19-11-13-21-14-12-19/h3-6,18H,1-2,7-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.501 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -1.77015	SlogP: 0.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0422998	Sterimol/B1: 2.28915	Sterimol/B2: 3.49987	Sterimol/B3: 3.90877
Sterimol/B4: 5.43985	Sterimol/L: 18.9586

Surface and Volume Properties
Accessible surface: 597.662	Positive charged surface: 503.884	Negative charged surface: 93.7776	Volume: 312.75
Hydrophobic surface: 537.713	Hydrophilic surface: 59.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01797882
IBS-ZINC02181897