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MMsINC code: MMs02226183

Type: Neutral
Formula: C₁₈H₁₈ClN₂+

SMILES:

Clc1c2c(nc(C)c1C[NH2+]Cc1ccccc1)cccc2

InChI:

InChI=1/C18H17ClN2/c1-13-16(12-20-11-14-7-3-2-4-8-14)18(19)15-9-5-6-10-17(15)21-13/h2-10,20H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4546 kcal/mol

Physical Properties
Molecular Weight: 297.809 g/mol	logS: -4.50511	SlogP: 3.99302	Reactive groups: 0

Topological Properties
Globularity: 0.0835223	Sterimol/B1: 2.04033	Sterimol/B2: 3.7529	Sterimol/B3: 3.96992
Sterimol/B4: 7.97848	Sterimol/L: 15.9213

Surface and Volume Properties
Accessible surface: 546.983	Positive charged surface: 314.089	Negative charged surface: 228.052	Volume: 299.375
Hydrophobic surface: 508.436	Hydrophilic surface: 38.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs02226184
NCID-ZINC01564521