MMsINC Database Search


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

MMsINC code: MMs02009117

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C21H18ClN3O2/c1-14-19(20(24-27-14)16-7-3-4-8-17(16)22)21(26)23-11-13-25-12-10-15-6-2-5-9-18(15)25/h2-10,12H,11,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2722 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.59847	SlogP: 4.95452	Reactive groups: 0

Topological Properties
Globularity: 0.064503	Sterimol/B1: 2.04606	Sterimol/B2: 3.27105	Sterimol/B3: 4.81907
Sterimol/B4: 10.345	Sterimol/L: 15.5287

Surface and Volume Properties
Accessible surface: 640.696	Positive charged surface: 320.032	Negative charged surface: 315.151	Volume: 353.125
Hydrophobic surface: 572.725	Hydrophilic surface: 67.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.