MMsINC Database Search


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

MMsINC code: MMs02309398

Type: Neutral
Formula: C₁₉H₂₂ClNO

SMILES:

Clc1ccc(cc1)C(O)(C1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C19H22ClNO/c1-21-13-11-17(12-14-21)19(22,15-5-3-2-4-6-15)16-7-9-18(20)10-8-16/h2-10,17,22H,11-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7251 kcal/mol

Physical Properties
Molecular Weight: 315.844 g/mol	logS: -4.18469	SlogP: 4.2292	Reactive groups: 0

Topological Properties
Globularity: 0.190884	Sterimol/B1: 3.80994	Sterimol/B2: 3.95208	Sterimol/B3: 6.08622
Sterimol/B4: 6.70491	Sterimol/L: 12.8001

Surface and Volume Properties
Accessible surface: 539.832	Positive charged surface: 340.257	Negative charged surface: 199.575	Volume: 313.125
Hydrophobic surface: 516.999	Hydrophilic surface: 22.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02309399
NCID-ZINC01673550