MMsINC Database Search


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

MMsINC code: MMs01965305

Type: Neutral
Formula: C₂₁H₂₁ClFN₂+

SMILES:

Clc1ccc(cc1)C(CC[NH2+]Cc1ncccc1)c1ccc(F)cc1

InChI:

InChI=1/C21H20ClFN2/c22-18-8-4-16(5-9-18)21(17-6-10-19(23)11-7-17)12-14-24-15-20-3-1-2-13-25-20/h1-11,13,21,24H,12,14-15H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6447 kcal/mol

Physical Properties
Molecular Weight: 355.864 g/mol	logS: -4.69864	SlogP: 4.4261	Reactive groups: 0

Topological Properties
Globularity: 0.107492	Sterimol/B1: 3.52872	Sterimol/B2: 4.70799	Sterimol/B3: 5.74719
Sterimol/B4: 6.62099	Sterimol/L: 17.7591

Surface and Volume Properties
Accessible surface: 639.949	Positive charged surface: 369.571	Negative charged surface: 270.377	Volume: 350.5
Hydrophobic surface: 608.809	Hydrophilic surface: 31.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs01965306
IBS-ZINC06669928