MMsINC Database Search


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

MMsINC code: MMs02039337

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1ccccc1CNC(=O)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H23ClN4O/c22-17-6-2-1-5-16(17)13-23-20(27)14-26-11-9-15(10-12-26)21-24-18-7-3-4-8-19(18)25-21/h1-8,15H,9-14H2,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9986 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -4.64663	SlogP: 2.5614	Reactive groups: 0

Topological Properties
Globularity: 0.0401938	Sterimol/B1: 2.56493	Sterimol/B2: 2.69383	Sterimol/B3: 5.05971
Sterimol/B4: 5.43408	Sterimol/L: 22.3387

Surface and Volume Properties
Accessible surface: 680.004	Positive charged surface: 418.264	Negative charged surface: 261.74	Volume: 372.125
Hydrophobic surface: 576.213	Hydrophilic surface: 103.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02039336
IFLAB-ZINC04315266