MMsINC Database Search


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

MMsINC code: MMs02701014

Type: Neutral
Formula: C₂₀H₂₀ClN₂O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CCOc1ccccc1

InChI:

InChI=1/C20H20ClN2O/c21-17-10-8-16(9-11-17)19-15-22(20-7-4-12-23(19)20)13-14-24-18-5-2-1-3-6-18/h1-3,5-6,8-11,15H,4,7,12-14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6101 kcal/mol

Physical Properties
Molecular Weight: 339.846 g/mol	logS: -4.94438	SlogP: 4.65397	Reactive groups: 0

Topological Properties
Globularity: 0.0791227	Sterimol/B1: 3.04206	Sterimol/B2: 4.45901	Sterimol/B3: 5.29347
Sterimol/B4: 6.87479	Sterimol/L: 18.6115

Surface and Volume Properties
Accessible surface: 615.763	Positive charged surface: 369.169	Negative charged surface: 246.594	Volume: 331.875
Hydrophobic surface: 570.222	Hydrophilic surface: 45.541

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

Ions/Tautomers related molecules: no related molecules available.