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MMsINC code: MMs02039568

Type: Ionized
Formula: C₁₉H₂₁ClN₃+

SMILES:

Clc1cc(ccc1)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20ClN3/c20-16-7-3-5-14(11-16)12-23-10-4-6-15(13-23)19-21-17-8-1-2-9-18(17)22-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,21,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1333 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -4.47406	SlogP: 3.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0759819	Sterimol/B1: 3.53997	Sterimol/B2: 4.04527	Sterimol/B3: 4.8505
Sterimol/B4: 5.03939	Sterimol/L: 18.3629

Surface and Volume Properties
Accessible surface: 585.657	Positive charged surface: 356.049	Negative charged surface: 229.608	Volume: 323.5
Hydrophobic surface: 533.772	Hydrophilic surface: 51.885

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

search links for this molecule:

Parent related molecule:

MMs02039566
IFLAB-ZINC04315391