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MMsINC code: MMs01870370

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H23N3O2/c1-14-13-16(15-5-2-3-6-17(15)20-14)18(22)19-7-4-8-21-9-11-23-12-10-21/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8923 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.79969	SlogP: 0.57822	Reactive groups: 0

Topological Properties
Globularity: 0.0651942	Sterimol/B1: 1.969	Sterimol/B2: 4.00817	Sterimol/B3: 4.65599
Sterimol/B4: 8.84302	Sterimol/L: 17.8869

Surface and Volume Properties
Accessible surface: 601.943	Positive charged surface: 450.455	Negative charged surface: 147.117	Volume: 322.25
Hydrophobic surface: 504.536	Hydrophilic surface: 97.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01870369
IBS-ZINC03038605