MMsINC Database Search


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MMsINC code: MMs03843512

Type: Ionized
Formula: C₂₀H₂₀ClN₂O+

SMILES:

Clc1ccccc1COc1ccc(cc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C20H19ClN2O/c21-20-7-2-1-5-17(20)15-24-19-10-8-16(9-11-19)13-22-14-18-6-3-4-12-23-18/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)=60.6337 kcal/mol

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

Topological Properties
Globularity: 0.0377168	Sterimol/B1: 3.12155	Sterimol/B2: 3.16634	Sterimol/B3: 4.7035
Sterimol/B4: 6.22435	Sterimol/L: 20.1399

Surface and Volume Properties
Accessible surface: 637.736	Positive charged surface: 382.911	Negative charged surface: 254.825	Volume: 339.75
Hydrophobic surface: 602.357	Hydrophilic surface: 35.379

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:

MMs03843511
PUBCHEM-ZINC06704045