MMsINC Database Search


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MMsINC code: MMs02295699

Type: Tautomer
Formula: C₁₉H₂₆N₂S

SMILES:

s1c2c(cc1C1(N3CCCCC3)CCC(N)CC1)cccc2

InChI:

InChI=1/C19H26N2S/c20-16-8-10-19(11-9-16,21-12-4-1-5-13-21)18-14-15-6-2-3-7-17(15)22-18/h2-3,6-7,14,16H,1,4-5,8-13,20H2/t16-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.923 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -4.31111	SlogP: 4.7953	Reactive groups: 0

Topological Properties
Globularity: 0.144147	Sterimol/B1: 3.62052	Sterimol/B2: 3.65169	Sterimol/B3: 3.77191
Sterimol/B4: 7.16764	Sterimol/L: 14.57

Surface and Volume Properties
Accessible surface: 539.342	Positive charged surface: 370.586	Negative charged surface: 163.221	Volume: 318.875
Hydrophobic surface: 479.267	Hydrophilic surface: 60.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs02295698
NCID-ZINC01657622