MMsINC Database Search


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MMsINC code: MMs03805124

Type: Neutral
Formula: C₁₇H₂₈N₂OS

SMILES:

S1CCN(C1)CCCCCCNCC(O)c1ccccc1

InChI:

InChI=1/C17H28N2OS/c20-17(16-8-4-3-5-9-16)14-18-10-6-1-2-7-11-19-12-13-21-15-19/h3-5,8-9,17-18,20H,1-2,6-7,10-15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4535 kcal/mol

Physical Properties
Molecular Weight: 308.49 g/mol	logS: -2.47403	SlogP: 2.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0273102	Sterimol/B1: 3.03117	Sterimol/B2: 3.1258	Sterimol/B3: 4.06426
Sterimol/B4: 4.81102	Sterimol/L: 21.8824

Surface and Volume Properties
Accessible surface: 639.648	Positive charged surface: 461.756	Negative charged surface: 177.892	Volume: 326.875
Hydrophobic surface: 524.9	Hydrophilic surface: 114.748

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03805125
PUBCHEM-ZINC06575578