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MMsINC code: MMs03790867

Type: Ionized
Formula: C₁₇H₂₁ClN₃+

SMILES:

Clc1cc(ccc1)C([NH+]1CCNCC1)c1ncccc1C

InChI:

InChI=1/C17H20ClN3/c1-13-4-3-7-20-16(13)17(21-10-8-19-9-11-21)14-5-2-6-15(18)12-14/h2-7,12,17,19H,8-11H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8731 kcal/mol

Physical Properties
Molecular Weight: 302.829 g/mol	logS: -2.70516	SlogP: 1.71642	Reactive groups: 0

Topological Properties
Globularity: 0.305838	Sterimol/B1: 2.29842	Sterimol/B2: 4.70444	Sterimol/B3: 7.00864
Sterimol/B4: 7.22548	Sterimol/L: 11.484

Surface and Volume Properties
Accessible surface: 533.799	Positive charged surface: 353.797	Negative charged surface: 180.002	Volume: 303.25
Hydrophobic surface: 492.535	Hydrophilic surface: 41.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03790866
PUBCHEM-ZINC06547686