MMsINC Database Search


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

MMsINC code: MMs03264559

Type: Neutral
Formula: C₂₁H₂₉ClN₂

SMILES:

Clc1cc(ccc1N(C)C)Cc1ccc(N(CCC)CCC)cc1

InChI:

InChI=1/C21H29ClN2/c1-5-13-24(14-6-2)19-10-7-17(8-11-19)15-18-9-12-21(23(3)4)20(22)16-18/h7-12,16H,5-6,13-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.139 kcal/mol

Physical Properties
Molecular Weight: 344.93 g/mol	logS: -5.14833	SlogP: 5.62317	Reactive groups: 0

Topological Properties
Globularity: 0.115435	Sterimol/B1: 2.16862	Sterimol/B2: 3.2525	Sterimol/B3: 5.99448
Sterimol/B4: 8.79828	Sterimol/L: 17.016

Surface and Volume Properties
Accessible surface: 656.737	Positive charged surface: 457.612	Negative charged surface: 199.125	Volume: 371.75
Hydrophobic surface: 598.579	Hydrophilic surface: 58.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.