MMsINC Database Search


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

MMsINC code: MMs01365143

Type: Ionized
Formula: C₁₇H₂₀ClN₂O+

SMILES:

Clc1ccccc1C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C17H19ClN2O/c1-20(2)16(13-8-4-3-5-9-13)12-19-17(21)14-10-6-7-11-15(14)18/h3-11,16H,12H2,1-2H3,(H,19,21)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.494 kcal/mol

Physical Properties
Molecular Weight: 303.813 g/mol	logS: -3.9067	SlogP: 2.0511	Reactive groups: 0

Topological Properties
Globularity: 0.0969028	Sterimol/B1: 2.53591	Sterimol/B2: 3.00069	Sterimol/B3: 4.49087
Sterimol/B4: 7.32402	Sterimol/L: 16.7046

Surface and Volume Properties
Accessible surface: 546.009	Positive charged surface: 333.231	Negative charged surface: 212.778	Volume: 305.375
Hydrophobic surface: 476.382	Hydrophilic surface: 69.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01365142
ENAMINE-ZINC03313051