MMsINC Database Search


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MMsINC code: MMs02847757

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc2c(CCc3ncccc3C2OCC[NH+](C)C)cc1

InChI:

InChI=1/C18H21ClN2O/c1-21(2)10-11-22-18-15-4-3-9-20-17(15)8-6-13-5-7-14(19)12-16(13)18/h3-5,7,9,12,18H,6,8,10-11H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3346 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -2.99045	SlogP: 2.17954	Reactive groups: 0

Topological Properties
Globularity: 0.165713	Sterimol/B1: 3.02172	Sterimol/B2: 4.46083	Sterimol/B3: 6.43364
Sterimol/B4: 7.01439	Sterimol/L: 12.8435

Surface and Volume Properties
Accessible surface: 550.545	Positive charged surface: 386.602	Negative charged surface: 163.943	Volume: 318.5
Hydrophobic surface: 487.985	Hydrophilic surface: 62.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02847756
PUBCHEM-ZINC02008535