MMsINC Database Search


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

MMsINC code: MMs00674397

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)C(=O)c2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C21H23ClN2O4/c1-27-17-6-3-15(4-7-17)21(26)24-11-9-14(10-12-24)20(25)23-18-13-16(22)5-8-19(18)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.197 kcal/mol

Physical Properties
Molecular Weight: 402.878 g/mol	logS: -4.56536	SlogP: 3.8481	Reactive groups: 0

Topological Properties
Globularity: 0.0500529	Sterimol/B1: 2.78179	Sterimol/B2: 3.27849	Sterimol/B3: 4.53213
Sterimol/B4: 8.0315	Sterimol/L: 18.8771

Surface and Volume Properties
Accessible surface: 668.509	Positive charged surface: 439.959	Negative charged surface: 228.55	Volume: 369.125
Hydrophobic surface: 589.399	Hydrophilic surface: 79.11

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.