MMsINC Database Search


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

MMsINC code: MMs00266769

Type: Neutral
Formula: C₂₅H₂₁ClN₂O

SMILES:

Clc1cc(-c2nc(cc(c2)-c2ccc(N(C)C)cc2)-c2ccccc2)c(O)cc1

InChI:

InChI=1/C25H21ClN2O/c1-28(2)21-11-8-17(9-12-21)19-14-23(18-6-4-3-5-7-18)27-24(15-19)22-16-20(26)10-13-25(22)29/h3-16,29H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.899 kcal/mol

Physical Properties
Molecular Weight: 400.909 g/mol	logS: -7.64323	SlogP: 6.5076	Reactive groups: 0

Topological Properties
Globularity: 0.00452968	Sterimol/B1: 2.51477	Sterimol/B2: 2.51901	Sterimol/B3: 6.04816
Sterimol/B4: 9.60932	Sterimol/L: 16.4026

Surface and Volume Properties
Accessible surface: 674.174	Positive charged surface: 355.857	Negative charged surface: 296.794	Volume: 390.5
Hydrophobic surface: 628.381	Hydrophilic surface: 45.793

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.