MMsINC Database Search


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

MMsINC code: MMs00394480

Type: Ionized
Formula: C₁₈H₂₆ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)NC1CC2[NH+](C(C1)CCC2)CCC

InChI:

InChI=1/C18H25ClN2O/c1-2-10-21-16-4-3-5-17(21)12-15(11-16)20-18(22)13-6-8-14(19)9-7-13/h6-9,15-17H,2-5,10-12H2,1H3,(H,20,22)/p+1/t15-,16+,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8043 kcal/mol

Physical Properties
Molecular Weight: 321.872 g/mol	logS: -3.97431	SlogP: 2.4482	Reactive groups: 0

Topological Properties
Globularity: 0.101997	Sterimol/B1: 2.18481	Sterimol/B2: 3.17517	Sterimol/B3: 4.45686
Sterimol/B4: 7.01274	Sterimol/L: 18.4739

Surface and Volume Properties
Accessible surface: 590.385	Positive charged surface: 377.814	Negative charged surface: 212.571	Volume: 326.25
Hydrophobic surface: 522.929	Hydrophilic surface: 67.456

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

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:

MMs00394479
ASINEX-ZINC04887016