MMsINC Database Search


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MMsINC code: MMs02246856

Type: Ionized
Formula: C₂₀H₂₇N₂OS+

SMILES:

S(CC(O)C[NH+]1CCN(CC1)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C20H26N2OS/c1-17-7-5-6-10-20(17)22-13-11-21(12-14-22)15-18(23)16-24-19-8-3-2-4-9-19/h2-10,18,23H,11-16H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.278 kcal/mol

Physical Properties
Molecular Weight: 343.515 g/mol	logS: -4.1083	SlogP: 1.85312	Reactive groups: 0

Topological Properties
Globularity: 0.0395736	Sterimol/B1: 2.17376	Sterimol/B2: 2.5103	Sterimol/B3: 4.56668
Sterimol/B4: 5.71879	Sterimol/L: 21.0559

Surface and Volume Properties
Accessible surface: 633.965	Positive charged surface: 422.325	Negative charged surface: 211.639	Volume: 358.75
Hydrophobic surface: 552.268	Hydrophilic surface: 81.697

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:

MMs02246855
NCID-ZINC01592293