MMsINC Database Search


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

MMsINC code: MMs00068414

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccccc1C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21ClN2O/c20-18-9-5-4-8-17(18)19(23)21-16-10-12-22(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5355 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.48347	SlogP: 4.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0858405	Sterimol/B1: 2.58361	Sterimol/B2: 3.14957	Sterimol/B3: 5.48077
Sterimol/B4: 6.46709	Sterimol/L: 17.3331

Surface and Volume Properties
Accessible surface: 589.223	Positive charged surface: 353.047	Negative charged surface: 236.176	Volume: 323.5
Hydrophobic surface: 556.866	Hydrophilic surface: 32.357

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00068415
ASINEX-ZINC00067796