MMsINC Database Search


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

MMsINC code: MMs00533480

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2C(=O)C(NCCCc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C19H19ClN2O2/c20-15-8-10-16(11-9-15)22-18(23)13-17(19(22)24)21-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,21H,4,7,12-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.695 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.43142	SlogP: 3.19427	Reactive groups: 0

Topological Properties
Globularity: 0.0557303	Sterimol/B1: 2.87224	Sterimol/B2: 3.85882	Sterimol/B3: 4.26649
Sterimol/B4: 6.3621	Sterimol/L: 19.1146

Surface and Volume Properties
Accessible surface: 617.424	Positive charged surface: 325.994	Negative charged surface: 291.431	Volume: 325.375
Hydrophobic surface: 536.552	Hydrophilic surface: 80.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.