MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03473600

Type: Ionized
Formula: C₁₅H₂₁ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+](CCCC)C

InChI:

InChI=1/C15H20ClN3/c1-3-4-9-19(2)11-13-10-17-18-15(13)12-5-7-14(16)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.987 kcal/mol

Physical Properties
Molecular Weight: 278.807 g/mol	logS: -3.84165	SlogP: 2.8113	Reactive groups: 0

Topological Properties
Globularity: 0.161191	Sterimol/B1: 3.26099	Sterimol/B2: 4.01931	Sterimol/B3: 5.77628
Sterimol/B4: 6.52015	Sterimol/L: 13.5927

Surface and Volume Properties
Accessible surface: 534.784	Positive charged surface: 356.325	Negative charged surface: 178.46	Volume: 284.875
Hydrophobic surface: 427.078	Hydrophilic surface: 107.706

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

search links for this molecule:

Parent related molecule:

MMs03473599
PUBCHEM-ZINC05978252