MMsINC Database Search


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

MMsINC code: MMs01060003

Type: Neutral
Formula: C₂₅H₂₃ClN₂O

SMILES:

Clc1cc(ccc1)CNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C25H23ClN2O/c1-17-18(2)28(16-19-7-4-3-5-8-19)24-12-11-21(14-23(17)24)25(29)27-15-20-9-6-10-22(26)13-20/h3-14H,15-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7516 kcal/mol

Physical Properties
Molecular Weight: 402.925 g/mol	logS: -6.45887	SlogP: 6.42264	Reactive groups: 0

Topological Properties
Globularity: 0.0602185	Sterimol/B1: 2.27372	Sterimol/B2: 2.89352	Sterimol/B3: 5.6235
Sterimol/B4: 9.66684	Sterimol/L: 18.0938

Surface and Volume Properties
Accessible surface: 700.596	Positive charged surface: 363.897	Negative charged surface: 330.894	Volume: 398.125
Hydrophobic surface: 638.326	Hydrophilic surface: 62.27

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