MMsINC Database Search


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

MMsINC code: MMs02733317

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccncc2)cc1-c1oc2cc(C)c(cc2n1)C

InChI:

InChI=1/C21H16ClN3O2/c1-12-9-18-19(10-13(12)2)27-21(25-18)16-11-15(3-4-17(16)22)24-20(26)14-5-7-23-8-6-14/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.264 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -7.09453	SlogP: 5.41234	Reactive groups: 0

Topological Properties
Globularity: 0.012713	Sterimol/B1: 2.58073	Sterimol/B2: 2.8963	Sterimol/B3: 3.0602
Sterimol/B4: 9.13992	Sterimol/L: 18.4313

Surface and Volume Properties
Accessible surface: 628.982	Positive charged surface: 365.232	Negative charged surface: 263.75	Volume: 343.75
Hydrophobic surface: 545.598	Hydrophilic surface: 83.384

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.