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MMsINC code: MMs03723549

Type: Ionized
Formula: C₁₄H₁₇ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+]1CCCC1

InChI:

InChI=1/C14H16ClN3/c15-13-5-3-11(4-6-13)14-12(9-16-17-14)10-18-7-1-2-8-18/h3-6,9H,1-2,7-8,10H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9522 kcal/mol

Physical Properties
Molecular Weight: 262.764 g/mol	logS: -3.34983	SlogP: 2.1752	Reactive groups: 0

Topological Properties
Globularity: 0.237072	Sterimol/B1: 2.46948	Sterimol/B2: 4.84483	Sterimol/B3: 5.40939
Sterimol/B4: 5.88968	Sterimol/L: 12.0771

Surface and Volume Properties
Accessible surface: 482.222	Positive charged surface: 315.001	Negative charged surface: 167.221	Volume: 255.625
Hydrophobic surface: 406.625	Hydrophilic surface: 75.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03723548
PUBCHEM-ZINC06423845