MMsINC Database Search


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

MMsINC code: MMs00070742

Type: Ionized
Formula: C₁₅H₁₈ClN₂O+

SMILES:

Clc1cc(C[NH+]2CCCCC2)c(O)c2ncccc12

InChI:

InChI=1/C15H17ClN2O/c16-13-9-11(10-18-7-2-1-3-8-18)15(19)14-12(13)5-4-6-17-14/h4-6,9,19H,1-3,7-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0859 kcal/mol

Physical Properties
Molecular Weight: 277.775 g/mol	logS: -2.94697	SlogP: 2.429	Reactive groups: 0

Topological Properties
Globularity: 0.0995784	Sterimol/B1: 3.07509	Sterimol/B2: 3.46449	Sterimol/B3: 4.21262
Sterimol/B4: 5.82654	Sterimol/L: 14.5875

Surface and Volume Properties
Accessible surface: 489.304	Positive charged surface: 335.279	Negative charged surface: 149.03	Volume: 267.125
Hydrophobic surface: 426.724	Hydrophilic surface: 62.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00070741
ASINEX-ZINC00078956