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MMsINC code: MMs02039566

Type: Neutral
Formula: C₁₉H₂₂ClN₃+2

SMILES:

Clc1cc(ccc1)C[NH+]1CC(CCC1)c1[nH+]c2c([nH]1)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+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0734 kcal/mol

Physical Properties
Molecular Weight: 327.859 g/mol	logS: -4.44967	SlogP: 2.8643	Reactive groups: 0

Topological Properties
Globularity: 0.0702411	Sterimol/B1: 2.55296	Sterimol/B2: 4.59585	Sterimol/B3: 4.8501
Sterimol/B4: 5.23888	Sterimol/L: 17.9573

Surface and Volume Properties
Accessible surface: 596.688	Positive charged surface: 377.466	Negative charged surface: 219.222	Volume: 326.5
Hydrophobic surface: 520.585	Hydrophilic surface: 76.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02039567
IFLAB-ZINC04315391