MMsINC Database Search


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

MMsINC code: MMs00267190

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCCCC)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-2-3-6-13-24-17-8-5-4-7-16(17)19(25)18(21(24)27)20(26)23-15-11-9-14(22)10-12-15/h4-5,7-12,25H,2-3,6,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5142 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -6.08301	SlogP: 4.7846	Reactive groups: 0

Topological Properties
Globularity: 0.0257077	Sterimol/B1: 2.46513	Sterimol/B2: 2.63536	Sterimol/B3: 3.61491
Sterimol/B4: 9.79534	Sterimol/L: 19.2712

Surface and Volume Properties
Accessible surface: 645.911	Positive charged surface: 362.8	Negative charged surface: 283.111	Volume: 358.875
Hydrophobic surface: 534.989	Hydrophilic surface: 110.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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.