MMsINC Database Search


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

MMsINC code: MMs02328961

Type: Neutral
Formula: C₁₉H₃₀ClNO

SMILES:

Clc1cc(ccc1)C(O)(CCN(CC)CC)C1CCCCC1

InChI:

InChI=1/C19H30ClNO/c1-3-21(4-2)14-13-19(22,16-9-6-5-7-10-16)17-11-8-12-18(20)15-17/h8,11-12,15-16,22H,3-7,9-10,13-14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0358 kcal/mol

Physical Properties
Molecular Weight: 323.908 g/mol	logS: -4.81864	SlogP: 5.1513	Reactive groups: 0

Topological Properties
Globularity: 0.130815	Sterimol/B1: 2.47513	Sterimol/B2: 4.0842	Sterimol/B3: 4.57866
Sterimol/B4: 9.74616	Sterimol/L: 13.5979

Surface and Volume Properties
Accessible surface: 582.883	Positive charged surface: 394.085	Negative charged surface: 188.798	Volume: 340.75
Hydrophobic surface: 520.765	Hydrophilic surface: 62.118

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02328962
NCID-ZINC01698657