MMsINC Database Search


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MMsINC code: MMs03532507

Type: Ionized
Formula: C₁₇H₂₁ClN₃+

SMILES:

Clc1ccc(NC2CC[NH+](CC2)Cc2cccnc2)cc1

InChI:

InChI=1/C17H20ClN3/c18-15-3-5-16(6-4-15)20-17-7-10-21(11-8-17)13-14-2-1-9-19-12-14/h1-6,9,12,17,20H,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)=44.6453 kcal/mol

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

Topological Properties
Globularity: 0.0921763	Sterimol/B1: 2.47054	Sterimol/B2: 3.48137	Sterimol/B3: 5.03664
Sterimol/B4: 5.14613	Sterimol/L: 17.5254

Surface and Volume Properties
Accessible surface: 560.156	Positive charged surface: 370.425	Negative charged surface: 189.731	Volume: 303.25
Hydrophobic surface: 509.841	Hydrophilic surface: 50.315

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:

MMs03532506
PUBCHEM-ZINC06079908