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MMsINC code: MMs00264188

Type: Ionized
Formula: C₁₉H₁₈N₃O+

SMILES:

O=C1Nc2c(cccc2)C12[NH2+]CCc1c2[nH]c2c1cc(cc2)C

InChI:

InChI=1/C19H17N3O/c1-11-6-7-15-13(10-11)12-8-9-20-19(17(12)21-15)14-4-2-3-5-16(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7657 kcal/mol

Physical Properties
Molecular Weight: 304.373 g/mol	logS: -4.32043	SlogP: 2.10299	Reactive groups: 0

Topological Properties
Globularity: 0.125566	Sterimol/B1: 4.04587	Sterimol/B2: 4.04839	Sterimol/B3: 4.69492
Sterimol/B4: 6.06507	Sterimol/L: 14.8078

Surface and Volume Properties
Accessible surface: 534.039	Positive charged surface: 343.068	Negative charged surface: 185.063	Volume: 299.875
Hydrophobic surface: 420.777	Hydrophilic surface: 113.262

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

MMs00264187
ASINEX-ZINC02138746