MMsINC Database Search


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

MMsINC code: MMs00657190

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)C(Nc1cccnc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H16ClN3O/c22-16-8-5-15(6-9-16)19(25-17-4-2-11-23-13-17)18-10-7-14-3-1-12-24-20(14)21(18)26/h1-13,19,25-26H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.978 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -4.41988	SlogP: 5.2858	Reactive groups: 0

Topological Properties
Globularity: 0.17192	Sterimol/B1: 3.77434	Sterimol/B2: 3.87792	Sterimol/B3: 4.5472
Sterimol/B4: 8.3614	Sterimol/L: 15.9755

Surface and Volume Properties
Accessible surface: 590.508	Positive charged surface: 332.188	Negative charged surface: 254.284	Volume: 334.5
Hydrophobic surface: 521.589	Hydrophilic surface: 68.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.