MMsINC Database Search


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

MMsINC code: MMs02039326

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1cc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1C

InChI:

InChI=1/C21H23ClN4O/c1-14-6-7-16(12-17(14)22)23-20(27)13-26-10-8-15(9-11-26)21-24-18-4-2-3-5-19(18)25-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2334 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -4.88745	SlogP: 4.34282	Reactive groups: 0

Topological Properties
Globularity: 0.026917	Sterimol/B1: 2.89342	Sterimol/B2: 2.94269	Sterimol/B3: 3.57077
Sterimol/B4: 7.2089	Sterimol/L: 20.6455

Surface and Volume Properties
Accessible surface: 671.484	Positive charged surface: 415.49	Negative charged surface: 255.994	Volume: 363.5
Hydrophobic surface: 596.615	Hydrophilic surface: 74.869

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

MMs02039327
IFLAB-ZINC04315256