MMsINC Database Search


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

MMsINC code: MMs00512255

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1ccccc1OC(C(=O)Nc1ccc(cc1)Cc1ccncc1)(C)C

InChI:

InChI=1/C22H21ClN2O2/c1-22(2,27-20-6-4-3-5-19(20)23)21(26)25-18-9-7-16(8-10-18)15-17-11-13-24-14-12-17/h3-14H,15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.338 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -5.67864	SlogP: 5.12187	Reactive groups: 0

Topological Properties
Globularity: 0.0928728	Sterimol/B1: 2.82907	Sterimol/B2: 3.12497	Sterimol/B3: 5.58495
Sterimol/B4: 7.23601	Sterimol/L: 17.4348

Surface and Volume Properties
Accessible surface: 644.354	Positive charged surface: 381.435	Negative charged surface: 262.919	Volume: 361.5
Hydrophobic surface: 576.958	Hydrophilic surface: 67.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.