MMsINC Database Search


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MMsINC code: MMs02676756

Type: Neutral
Formula: C₁₇H₂₇N₂OS+

SMILES:

S1c2c(N(C[N+](CCC)(CCC)CCC)C1=O)cccc2

InChI:

InChI=1/C17H27N2OS/c1-4-11-19(12-5-2,13-6-3)14-18-15-9-7-8-10-16(15)21-17(18)20/h7-10H,4-6,11-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.778 kcal/mol

Physical Properties
Molecular Weight: 307.482 g/mol	logS: -3.17142	SlogP: 4.723	Reactive groups: 0

Topological Properties
Globularity: 0.202375	Sterimol/B1: 2.37828	Sterimol/B2: 3.96586	Sterimol/B3: 5.02621
Sterimol/B4: 7.40739	Sterimol/L: 13.7152

Surface and Volume Properties
Accessible surface: 517.615	Positive charged surface: 324.108	Negative charged surface: 193.508	Volume: 312.375
Hydrophobic surface: 366.157	Hydrophilic surface: 151.458

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

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Ions/Tautomers related molecules: no related molecules available.