MMsINC Database Search


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

MMsINC code: MMs02791147

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1nc2c(cc1CN(C(=O)CC)CCc1ccccc1)cc(cc2C)C

InChI:

InChI=1/C23H25ClN2O/c1-4-21(27)26(11-10-18-8-6-5-7-9-18)15-20-14-19-13-16(2)12-17(3)22(19)25-23(20)24/h5-9,12-14H,4,10-11,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4313 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -5.732	SlogP: 5.75271	Reactive groups: 0

Topological Properties
Globularity: 0.0982872	Sterimol/B1: 2.47429	Sterimol/B2: 3.67912	Sterimol/B3: 3.86175
Sterimol/B4: 11.8164	Sterimol/L: 13.7706

Surface and Volume Properties
Accessible surface: 650.802	Positive charged surface: 380.206	Negative charged surface: 266.519	Volume: 380.375
Hydrophobic surface: 584.906	Hydrophilic surface: 65.896

Pharmacophoric Properties
Hydrogen bond donors: 0	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.