MMsINC Database Search


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

MMsINC code: MMs00699102

Type: Neutral
Formula: C₂₃H₃₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)c2ccc(OCCCC)cc2)ccc1N1CCN(CC1)CC

InChI:

InChI=1/C23H30ClN3O2/c1-3-5-16-29-20-9-6-18(7-10-20)23(28)25-19-8-11-22(21(24)17-19)27-14-12-26(4-2)13-15-27/h6-11,17H,3-5,12-16H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.137 kcal/mol

Physical Properties
Molecular Weight: 415.965 g/mol	logS: -5.48509	SlogP: 4.9131	Reactive groups: 0

Topological Properties
Globularity: 0.0152666	Sterimol/B1: 3.49616	Sterimol/B2: 3.5992	Sterimol/B3: 4.39146
Sterimol/B4: 5.41214	Sterimol/L: 25.5949

Surface and Volume Properties
Accessible surface: 747.648	Positive charged surface: 506.878	Negative charged surface: 240.77	Volume: 411.25
Hydrophobic surface: 647.114	Hydrophilic surface: 100.534

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00699103
CHEMBRIDGE-ZINC01844617