MMsINC Database Search


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

MMsINC code: MMs03756584

Type: Neutral
Formula: C₂₀H₁₈ClN₄O+

SMILES:

Clc1cc2nccc(-[n+]3[nH]c(cc3Nc3ccc(OC)cc3)C)c2cc1

InChI:

InChI=1/C20H17ClN4O/c1-13-11-20(23-15-4-6-16(26-2)7-5-15)25(24-13)19-9-10-22-18-12-14(21)3-8-17(18)19/h3-12H,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.738 kcal/mol

Physical Properties
Molecular Weight: 365.844 g/mol	logS: -5.13258	SlogP: 4.55362	Reactive groups: 0

Topological Properties
Globularity: 0.119616	Sterimol/B1: 2.13393	Sterimol/B2: 2.79184	Sterimol/B3: 6.12261
Sterimol/B4: 10.268	Sterimol/L: 16.1248

Surface and Volume Properties
Accessible surface: 617.482	Positive charged surface: 373.301	Negative charged surface: 241.609	Volume: 342.375
Hydrophobic surface: 546.445	Hydrophilic surface: 71.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.