MMsINC Database Search


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MMsINC code: MMs02644201

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1cc(O)c(OC)cc1

InChI:

InChI=1/C18H21ClN2O2/c1-23-18-7-6-14(12-17(18)22)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12,22H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.632 kcal/mol

Physical Properties
Molecular Weight: 333.839 g/mol	logS: -3.52525	SlogP: 2.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0730743	Sterimol/B1: 2.81403	Sterimol/B2: 3.21508	Sterimol/B3: 5.09008
Sterimol/B4: 5.4674	Sterimol/L: 18.4628

Surface and Volume Properties
Accessible surface: 584.796	Positive charged surface: 405.543	Negative charged surface: 179.253	Volume: 325.625
Hydrophobic surface: 503.934	Hydrophilic surface: 80.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02644200
PUBCHEM-ZINC00239429