MMsINC Database Search


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MMsINC code: MMs02647339

Type: Ionized
Formula: C₁₈H₃₀N₃S+

SMILES:

S=C(Nc1cc(ccc1C)C)N1CCC([NH+](C(C)C)C)CC1

InChI:

InChI=1/C18H29N3S/c1-13(2)20(5)16-8-10-21(11-9-16)18(22)19-17-12-14(3)6-7-15(17)4/h6-7,12-13,16H,8-11H2,1-5H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5398 kcal/mol

Physical Properties
Molecular Weight: 320.525 g/mol	logS: -4.49047	SlogP: 2.38774	Reactive groups: 0

Topological Properties
Globularity: 0.09219	Sterimol/B1: 1.969	Sterimol/B2: 4.37045	Sterimol/B3: 4.99396
Sterimol/B4: 7.77562	Sterimol/L: 16.2731

Surface and Volume Properties
Accessible surface: 612.231	Positive charged surface: 428.118	Negative charged surface: 184.113	Volume: 349.75
Hydrophobic surface: 496.131	Hydrophilic surface: 116.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02647338
PUBCHEM-ZINC00261005