MMsINC Database Search


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

MMsINC code: MMs02909665

Type: Neutral
Formula: C₁₉H₁₆ClN₂O+

SMILES:

Clc1ccc(cc1)C1(O)N(c2[n+](C1)cccc2)c1ccccc1

InChI:

InChI=1/C19H16ClN2O/c20-16-11-9-15(10-12-16)19(23)14-21-13-5-4-8-18(21)22(19)17-6-2-1-3-7-17/h1-13,23H,14H2/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.589 kcal/mol

Physical Properties
Molecular Weight: 323.803 g/mol	logS: -4.56334	SlogP: 4.2024	Reactive groups: 0

Topological Properties
Globularity: 0.311972	Sterimol/B1: 2.49902	Sterimol/B2: 3.9795	Sterimol/B3: 4.57149
Sterimol/B4: 8.77395	Sterimol/L: 13.7725

Surface and Volume Properties
Accessible surface: 533.809	Positive charged surface: 290.173	Negative charged surface: 243.636	Volume: 305.5
Hydrophobic surface: 483.853	Hydrophilic surface: 49.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.