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MMsINC code: MMs01864944

Type: Ionized
Formula: C₁₉H₁₈N₃O₂+

SMILES:

O=C1N(c2c(cccc2)C12[NH2+]CCc1c2[nH]c2c1cccc2)CO

InChI:

InChI=1/C19H17N3O2/c23-11-22-16-8-4-2-6-14(16)19(18(22)24)17-13(9-10-20-19)12-5-1-3-7-15(12)21-17/h1-8,20-21,23H,9-11H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.726 kcal/mol

Physical Properties
Molecular Weight: 320.372 g/mol	logS: -3.24348	SlogP: 1.13887	Reactive groups: 0

Topological Properties
Globularity: 0.275133	Sterimol/B1: 3.68658	Sterimol/B2: 4.69239	Sterimol/B3: 5.48463
Sterimol/B4: 6.90697	Sterimol/L: 13.6016

Surface and Volume Properties
Accessible surface: 540.227	Positive charged surface: 351.063	Negative charged surface: 183.62	Volume: 305.75
Hydrophobic surface: 410.098	Hydrophilic surface: 130.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01864943
IBS-ZINC02439693