MMsINC Database Search


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MMsINC code: MMs03532622

Type: Ionized
Formula: C₁₇H₂₁ClN₃+

SMILES:

Clc1ccccc1NC1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C17H20ClN3/c18-16-5-1-2-6-17(16)20-15-7-10-21(11-8-15)13-14-4-3-9-19-12-14/h1-6,9,12,15,20H,7-8,10-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2162 kcal/mol

Physical Properties
Molecular Weight: 302.829 g/mol	logS: -2.85127	SlogP: 2.6608	Reactive groups: 0

Topological Properties
Globularity: 0.0872038	Sterimol/B1: 2.64079	Sterimol/B2: 2.7747	Sterimol/B3: 5.27659
Sterimol/B4: 6.11958	Sterimol/L: 16.2608

Surface and Volume Properties
Accessible surface: 557.812	Positive charged surface: 370.261	Negative charged surface: 187.55	Volume: 306.625
Hydrophobic surface: 515.285	Hydrophilic surface: 42.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03532621
PUBCHEM-ZINC06080025