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MMsINC code: MMs00398008

Type: Ionized
Formula: C₁₉H₃₀N₃O+

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)C[NH2+]C1CCCCCC1

InChI:

InChI=1/C19H29N3O/c23-19(15-20-16-7-3-1-2-4-8-16)21-17-9-11-18(12-10-17)22-13-5-6-14-22/h9-12,16,20H,1-8,13-15H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3724 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -3.79567	SlogP: 2.5115	Reactive groups: 0

Topological Properties
Globularity: 0.0157847	Sterimol/B1: 2.94184	Sterimol/B2: 3.0954	Sterimol/B3: 3.2737
Sterimol/B4: 4.85364	Sterimol/L: 20.6904

Surface and Volume Properties
Accessible surface: 624.1	Positive charged surface: 489.408	Negative charged surface: 134.692	Volume: 341.5
Hydrophobic surface: 545.181	Hydrophilic surface: 78.919

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:

MMs00398007
ASINEX-ZINC04896221