MMsINC Database Search


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

MMsINC code: MMs00100221

Type: Ionized
Formula: C₁₅H₂₁ClN₃O₂+

SMILES:

Clc1ccccc1NC(=O)CC[NH+]1CCC(CC1)C(=O)N

InChI:

InChI=1/C15H20ClN3O2/c16-12-3-1-2-4-13(12)18-14(20)7-10-19-8-5-11(6-9-19)15(17)21/h1-4,11H,5-10H2,(H2,17,21)(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5454 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -2.6641	SlogP: 0.4488	Reactive groups: 0

Topological Properties
Globularity: 0.0334853	Sterimol/B1: 2.82293	Sterimol/B2: 2.83349	Sterimol/B3: 3.79369
Sterimol/B4: 5.88025	Sterimol/L: 18.6459

Surface and Volume Properties
Accessible surface: 566.915	Positive charged surface: 362.436	Negative charged surface: 204.479	Volume: 297.375
Hydrophobic surface: 407.072	Hydrophilic surface: 159.843

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:

MMs00100220
ASINEX-ZINC00253798