MMsINC Database Search


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

MMsINC code: MMs00790639

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C21H22ClN3O4/c1-2-29-21(28)25-13-11-24(12-14-25)20(27)16-8-4-6-10-18(16)23-19(26)15-7-3-5-9-17(15)22/h3-10H,2,11-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.754 kcal/mol

Physical Properties
Molecular Weight: 415.877 g/mol	logS: -4.74875	SlogP: 3.5066	Reactive groups: 0

Topological Properties
Globularity: 0.0901255	Sterimol/B1: 2.41712	Sterimol/B2: 5.1743	Sterimol/B3: 6.43664
Sterimol/B4: 7.3121	Sterimol/L: 18.7091

Surface and Volume Properties
Accessible surface: 678.433	Positive charged surface: 415.896	Negative charged surface: 262.538	Volume: 377.625
Hydrophobic surface: 575.891	Hydrophilic surface: 102.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.