MMsINC Database Search


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

MMsINC code: MMs02309450

Type: Ionized
Formula: C₁₉H₂₅ClNO₂+

SMILES:

ClCC[NH+](Cc1ccccc1)C(COc1ccc(OC)cc1)C

InChI:

InChI=1/C19H24ClNO2/c1-16(15-23-19-10-8-18(22-2)9-11-19)21(13-12-20)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8312 kcal/mol

Physical Properties
Molecular Weight: 334.867 g/mol	logS: -4.21953	SlogP: 3.0528	Reactive groups: 1

Topological Properties
Globularity: 0.118463	Sterimol/B1: 2.06085	Sterimol/B2: 2.25228	Sterimol/B3: 7.60437
Sterimol/B4: 8.08255	Sterimol/L: 17.3252

Surface and Volume Properties
Accessible surface: 616.2	Positive charged surface: 384.571	Negative charged surface: 231.628	Volume: 345.625
Hydrophobic surface: 513.715	Hydrophilic surface: 102.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02309449
NCID-ZINC01673605