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MMsINC code: MMs02261164

Type: Ionized
Formula: C₁₇H₂₉N₂OS+

SMILES:

S1CCN(C1)CCCCCC[NH2+]CC(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/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9588 kcal/mol

Physical Properties
Molecular Weight: 309.498 g/mol	logS: -2.44964	SlogP: 1.9456	Reactive groups: 0

Topological Properties
Globularity: 0.0234266	Sterimol/B1: 3.01602	Sterimol/B2: 3.26177	Sterimol/B3: 3.88198
Sterimol/B4: 4.51988	Sterimol/L: 22.1155

Surface and Volume Properties
Accessible surface: 640.045	Positive charged surface: 483	Negative charged surface: 157.046	Volume: 331.875
Hydrophobic surface: 517.305	Hydrophilic surface: 122.74

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:

MMs02261163
NCID-ZINC01610327