MMsINC Database Search


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MMsINC code: MMs01920788

Type: Neutral
Formula: C₁₇H₂₃ClN₃+

SMILES:

Clc1ccc(cc1)CN(CC[N+](C)(C)C)c1ncccc1

InChI:

InChI=1/C17H23ClN3/c1-21(2,3)13-12-20(17-6-4-5-11-19-17)14-15-7-9-16(18)10-8-15/h4-11H,12-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4032 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -2.63511	SlogP: 3.7142	Reactive groups: 0

Topological Properties
Globularity: 0.118574	Sterimol/B1: 3.48057	Sterimol/B2: 3.50086	Sterimol/B3: 3.79903
Sterimol/B4: 8.80238	Sterimol/L: 14.3442

Surface and Volume Properties
Accessible surface: 553.776	Positive charged surface: 376.782	Negative charged surface: 176.994	Volume: 313
Hydrophobic surface: 481.705	Hydrophilic surface: 72.071

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

MMs01920789
IBS-ZINC05067985