MMsINC Database Search


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MMsINC code: MMs03057431

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C([NH+]1CCNCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H21ClN2O/c1-22-17-7-5-14(6-8-17)18(21-11-9-20-10-12-21)15-3-2-4-16(19)13-15/h2-8,13,18,20H,9-12H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0376 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -3.70029	SlogP: 2.0216	Reactive groups: 0

Topological Properties
Globularity: 0.195669	Sterimol/B1: 4.40797	Sterimol/B2: 4.90943	Sterimol/B3: 5.29155
Sterimol/B4: 7.32429	Sterimol/L: 14.6031

Surface and Volume Properties
Accessible surface: 575.253	Positive charged surface: 389.935	Negative charged surface: 185.318	Volume: 318.75
Hydrophobic surface: 525.443	Hydrophilic surface: 49.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03057430
PUBCHEM-ZINC03724293