MMsINC Database Search


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

MMsINC code: MMs00367160

Type: Ionized
Formula: C₁₆H₂₁ClN₃O₂+

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C16H20ClN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8065 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -2.09143	SlogP: 0.0498	Reactive groups: 0

Topological Properties
Globularity: 0.0606571	Sterimol/B1: 2.17134	Sterimol/B2: 3.8486	Sterimol/B3: 4.73532
Sterimol/B4: 4.93727	Sterimol/L: 18.5585

Surface and Volume Properties
Accessible surface: 559.654	Positive charged surface: 371.245	Negative charged surface: 188.41	Volume: 305.5
Hydrophobic surface: 447.888	Hydrophilic surface: 111.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00367159
ASINEX-ZINC04731834