MMsINC Database Search


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

MMsINC code: MMs00996512

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2c3c(nc(-c4ccc(OC)cc4)c2C)cccc3)c1C

InChI:

InChI=1/C25H21ClN2O2/c1-15-20(26)8-6-10-21(15)28-25(29)23-16(2)24(17-11-13-18(30-3)14-12-17)27-22-9-5-4-7-19(22)23/h4-14H,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.838 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -7.4442	SlogP: 6.43294	Reactive groups: 0

Topological Properties
Globularity: 0.0619085	Sterimol/B1: 2.32202	Sterimol/B2: 4.52687	Sterimol/B3: 5.86528
Sterimol/B4: 7.51343	Sterimol/L: 19.6712

Surface and Volume Properties
Accessible surface: 684.227	Positive charged surface: 371.378	Negative charged surface: 305.104	Volume: 396.25
Hydrophobic surface: 628.228	Hydrophilic surface: 55.999

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.