MMsINC Database Search


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

MMsINC code: MMs01147480

Type: Neutral
Formula: C₂₄H₂₈ClN₃O₂

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(CC(C)C)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C24H28ClN3O2/c1-18(2)15-28(24(29)26-21-9-5-11-23(14-21)30-3)17-22-10-6-12-27(22)16-19-7-4-8-20(25)13-19/h4-14,18H,15-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2011 kcal/mol

Physical Properties
Molecular Weight: 425.96 g/mol	logS: -4.86357	SlogP: 6.4213	Reactive groups: 0

Topological Properties
Globularity: 0.139574	Sterimol/B1: 3.7322	Sterimol/B2: 3.8126	Sterimol/B3: 7.0852
Sterimol/B4: 8.32379	Sterimol/L: 17.9167

Surface and Volume Properties
Accessible surface: 722.676	Positive charged surface: 424.456	Negative charged surface: 298.22	Volume: 419.5
Hydrophobic surface: 627.556	Hydrophilic surface: 95.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.