MMsINC Database Search


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

MMsINC code: MMs00764270

Type: Ionized
Formula: C₂₀H₂₀ClN₂O+

SMILES:

Clc1ccccc1COc1cc(ccc1)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C20H19ClN2O/c21-20-9-2-1-7-18(20)15-24-19-8-3-5-16(11-19)12-23-14-17-6-4-10-22-13-17/h1-11,13,23H,12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3166 kcal/mol

Physical Properties
Molecular Weight: 339.846 g/mol	logS: -4.16332	SlogP: 4.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0693903	Sterimol/B1: 2.56312	Sterimol/B2: 3.30748	Sterimol/B3: 5.54398
Sterimol/B4: 8.22221	Sterimol/L: 17.1894

Surface and Volume Properties
Accessible surface: 639.296	Positive charged surface: 388.046	Negative charged surface: 251.25	Volume: 337.875
Hydrophobic surface: 585.855	Hydrophilic surface: 53.441

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

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:

MMs00764269
CHEMBRIDGE-ZINC04168201