MMsINC Database Search


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

MMsINC code: MMs00853500

Type: Neutral
Formula: C₁₉H₁₇ClN₂O

SMILES:

Clc1cc(Nc2c3CCCc3nc3c2cccc3)c(OC)cc1

InChI:

InChI=1/C19H17ClN2O/c1-23-18-10-9-12(20)11-17(18)22-19-13-5-2-3-7-15(13)21-16-8-4-6-14(16)19/h2-3,5,7,9-11H,4,6,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.129 kcal/mol

Physical Properties
Molecular Weight: 324.811 g/mol	logS: -4.952	SlogP: 5.12904	Reactive groups: 0

Topological Properties
Globularity: 0.193833	Sterimol/B1: 2.5001	Sterimol/B2: 5.08836	Sterimol/B3: 6.75481
Sterimol/B4: 7.57638	Sterimol/L: 12.6807

Surface and Volume Properties
Accessible surface: 554.997	Positive charged surface: 341.697	Negative charged surface: 210.181	Volume: 306.5
Hydrophobic surface: 519.961	Hydrophilic surface: 35.036

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.