MMsINC Database Search


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

MMsINC code: MMs02609209

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CNc1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H16ClN3O/c1-23-17-8-4-14(5-9-17)15-11-21-18(22-12-15)20-10-13-2-6-16(19)7-3-13/h2-9,11-12H,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4019 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -5.66489	SlogP: 4.6841	Reactive groups: 0

Topological Properties
Globularity: 0.0260268	Sterimol/B1: 3.04244	Sterimol/B2: 3.61729	Sterimol/B3: 3.61999
Sterimol/B4: 4.64593	Sterimol/L: 21.6114

Surface and Volume Properties
Accessible surface: 590.699	Positive charged surface: 347.146	Negative charged surface: 232.482	Volume: 310
Hydrophobic surface: 527.653	Hydrophilic surface: 63.046

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.