MMsINC Database Search


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

MMsINC code: MMs00830441

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0366 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.03541	SlogP: 3.49327	Reactive groups: 0

Topological Properties
Globularity: 0.0686693	Sterimol/B1: 2.91699	Sterimol/B2: 3.18289	Sterimol/B3: 4.33625
Sterimol/B4: 6.21534	Sterimol/L: 18.922

Surface and Volume Properties
Accessible surface: 592.367	Positive charged surface: 358.514	Negative charged surface: 233.853	Volume: 323.875
Hydrophobic surface: 561.362	Hydrophilic surface: 31.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00830442
CHEMDIV-ZINC00068195