MMsINC Database Search


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

MMsINC code: MMs02806757

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccc(NC(c2c3c([nH]c2C)cccc3)c2cccnc2)cc1

InChI:

InChI=1/C21H18ClN3/c1-14-20(18-6-2-3-7-19(18)24-14)21(15-5-4-12-23-13-15)25-17-10-8-16(22)9-11-17/h2-13,21,24-25H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6971 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -4.79658	SlogP: 5.82172	Reactive groups: 0

Topological Properties
Globularity: 0.320418	Sterimol/B1: 2.32708	Sterimol/B2: 3.96666	Sterimol/B3: 6.90162
Sterimol/B4: 8.16116	Sterimol/L: 15.6542

Surface and Volume Properties
Accessible surface: 583.795	Positive charged surface: 310.871	Negative charged surface: 270.071	Volume: 338.5
Hydrophobic surface: 535.436	Hydrophilic surface: 48.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.