MMsINC Database Search


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

MMsINC code: MMs00756220

Type: Ionized
Formula: C₂₀H₂₆ClN₂O+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2ccc(OC)c(C)c2C)ccc1

InChI:

InChI=1/C20H25ClN2O/c1-15-16(2)20(24-3)8-7-17(15)14-22-9-11-23(12-10-22)19-6-4-5-18(21)13-19/h4-8,13H,9-12,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.971 kcal/mol

Physical Properties
Molecular Weight: 345.894 g/mol	logS: -4.52159	SlogP: 3.13694	Reactive groups: 0

Topological Properties
Globularity: 0.0618763	Sterimol/B1: 2.20709	Sterimol/B2: 3.43899	Sterimol/B3: 3.95094
Sterimol/B4: 7.06118	Sterimol/L: 18.8936

Surface and Volume Properties
Accessible surface: 629.353	Positive charged surface: 427.11	Negative charged surface: 202.243	Volume: 354.75
Hydrophobic surface: 601.246	Hydrophilic surface: 28.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00756219
CHEMBRIDGE-ZINC03879704