MMsINC Database Search


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

MMsINC code: MMs01131146

Type: Neutral
Formula: C₂₁H₂₁ClN₄O₃

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H21ClN4O3/c1-28-18-5-3-2-4-17(18)23-21(27)26-12-10-15(11-13-26)20-24-19(25-29-20)14-6-8-16(22)9-7-14/h2-9,15H,10-13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5957 kcal/mol

Physical Properties
Molecular Weight: 412.877 g/mol	logS: -6.16203	SlogP: 4.8101	Reactive groups: 0

Topological Properties
Globularity: 0.0379205	Sterimol/B1: 2.29266	Sterimol/B2: 3.41308	Sterimol/B3: 4.10571
Sterimol/B4: 7.84999	Sterimol/L: 22.5152

Surface and Volume Properties
Accessible surface: 696.24	Positive charged surface: 420.385	Negative charged surface: 275.856	Volume: 375.25
Hydrophobic surface: 612.658	Hydrophilic surface: 83.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.