MMsINC Database Search


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MMsINC code: MMs03057427

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C([NH+]1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C18H21ClN2O/c1-22-17-8-3-2-7-16(17)18(21-11-9-20-10-12-21)14-5-4-6-15(19)13-14/h2-8,13,18,20H,9-12H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9764 kcal/mol

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

Topological Properties
Globularity: 0.378531	Sterimol/B1: 2.51795	Sterimol/B2: 4.35429	Sterimol/B3: 7.37203
Sterimol/B4: 7.84557	Sterimol/L: 11.9964

Surface and Volume Properties
Accessible surface: 558.566	Positive charged surface: 378.222	Negative charged surface: 180.344	Volume: 319.75
Hydrophobic surface: 518.594	Hydrophilic surface: 39.972

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

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Parent related molecule:

MMs03057426
PUBCHEM-ZINC03724285