MMsINC Database Search


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MMsINC code: MMs03843214

Type: Ionized
Formula: C₂₀H₂₀ClN₂O+

SMILES:

Clc1ccc(cc1)COc1cc(ccc1)C[NH2+]Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2864 kcal/mol

Physical Properties
Molecular Weight: 339.846 g/mol	logS: -4.31624	SlogP: 4.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0798474	Sterimol/B1: 3.44419	Sterimol/B2: 3.97704	Sterimol/B3: 4.20209
Sterimol/B4: 7.282	Sterimol/L: 19.4382

Surface and Volume Properties
Accessible surface: 654.681	Positive charged surface: 389.444	Negative charged surface: 265.237	Volume: 339.5
Hydrophobic surface: 613.553	Hydrophilic surface: 41.128

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:

MMs03843213
PUBCHEM-ZINC06701615