MMsINC Database Search


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

MMsINC code: MMs01063545

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1C(c2ccc(cc2)C)C(=O)N(CC1=O)C1CCCC1

InChI:

InChI=1/C23H25ClN2O2/c1-16-6-10-18(11-7-16)22-23(28)25(20-4-2-3-5-20)15-21(27)26(22)14-17-8-12-19(24)13-9-17/h6-13,20,22H,2-5,14-15H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.37 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -5.57247	SlogP: 4.86502	Reactive groups: 0

Topological Properties
Globularity: 0.181022	Sterimol/B1: 3.85215	Sterimol/B2: 4.41256	Sterimol/B3: 5.90258
Sterimol/B4: 8.82514	Sterimol/L: 14.1716

Surface and Volume Properties
Accessible surface: 647.67	Positive charged surface: 364.601	Negative charged surface: 283.069	Volume: 385.125
Hydrophobic surface: 586.805	Hydrophilic surface: 60.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.