MMsINC Database Search


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

MMsINC code: MMs03057481

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₃+

SMILES:

Clc1cc(C([NH+]2CCNCC2)c2ccc(OC)cc2OC)c(OC)cc1

InChI:

InChI=1/C20H25ClN2O3/c1-24-15-5-6-16(19(13-15)26-3)20(23-10-8-22-9-11-23)17-12-14(21)4-7-18(17)25-2/h4-7,12-13,20,22H,8-11H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.136 kcal/mol

Physical Properties
Molecular Weight: 377.892 g/mol	logS: -3.80105	SlogP: 2.0388	Reactive groups: 0

Topological Properties
Globularity: 0.382079	Sterimol/B1: 5.16459	Sterimol/B2: 5.85811	Sterimol/B3: 5.91639
Sterimol/B4: 6.66868	Sterimol/L: 14.426

Surface and Volume Properties
Accessible surface: 628.496	Positive charged surface: 476.954	Negative charged surface: 151.542	Volume: 368.875
Hydrophobic surface: 577.659	Hydrophilic surface: 50.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03057480
PUBCHEM-ZINC03724479