MMsINC Database Search


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

MMsINC code: MMs02850281

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1cc2c(N(CCOCCCC)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C21H23ClN2O2/c1-2-3-12-26-13-11-24-19-10-9-17(22)14-18(19)21(23-15-20(24)25)16-7-5-4-6-8-16/h4-10,14H,2-3,11-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.905 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -5.71853	SlogP: 4.3407	Reactive groups: 0

Topological Properties
Globularity: 0.377919	Sterimol/B1: 4.03651	Sterimol/B2: 4.84445	Sterimol/B3: 6.1928
Sterimol/B4: 7.80906	Sterimol/L: 12.8567

Surface and Volume Properties
Accessible surface: 599.091	Positive charged surface: 366.895	Negative charged surface: 232.195	Volume: 360.375
Hydrophobic surface: 533.371	Hydrophilic surface: 65.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.