MMsINC Database Search


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

MMsINC code: MMs02039336

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccccc1CNC(=O)CN1CCC(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6461 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -4.67102	SlogP: 3.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0363907	Sterimol/B1: 2.42654	Sterimol/B2: 3.74193	Sterimol/B3: 4.67132
Sterimol/B4: 5.96661	Sterimol/L: 22.2499

Surface and Volume Properties
Accessible surface: 673.729	Positive charged surface: 414.136	Negative charged surface: 259.592	Volume: 364.875
Hydrophobic surface: 592.029	Hydrophilic surface: 81.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs02039337
IFLAB-ZINC04315266