MMsINC Database Search


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MMsINC code: MMs02377174

Type: Ionized
Formula: C₁₉H₂₅ClNO+

SMILES:

Clc1ccc(cc1)C(O)(CC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C19H24ClNO/c1-3-21(4-2)15-14-19(22,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,22H,3-4,14-15H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7686 kcal/mol

Physical Properties
Molecular Weight: 318.868 g/mol	logS: -4.38778	SlogP: 3.2022	Reactive groups: 0

Topological Properties
Globularity: 0.238661	Sterimol/B1: 2.48517	Sterimol/B2: 4.87466	Sterimol/B3: 6.34208
Sterimol/B4: 7.19985	Sterimol/L: 14.3483

Surface and Volume Properties
Accessible surface: 595.209	Positive charged surface: 363.236	Negative charged surface: 231.973	Volume: 334.625
Hydrophobic surface: 514.416	Hydrophilic surface: 80.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02377173
NCID-ZINC01873655