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MMsINC code: MMs00394724

Type: Neutral
Formula: C₁₈H₂₈N₃S+

SMILES:

S=C(NC1CC2[NH+](C(C1)CCC2)Cc1ccc(cc1)C)NC

InChI:

InChI=1/C18H27N3S/c1-13-6-8-14(9-7-13)12-21-16-4-3-5-17(21)11-15(10-16)20-18(22)19-2/h6-9,15-17H,3-5,10-12H2,1-2H3,(H2,19,20,22)/p+1/t15-,16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6429 kcal/mol

Physical Properties
Molecular Weight: 318.509 g/mol	logS: -4.24282	SlogP: 1.82372	Reactive groups: 1

Topological Properties
Globularity: 0.113547	Sterimol/B1: 2.9827	Sterimol/B2: 3.58244	Sterimol/B3: 4.52385
Sterimol/B4: 7.50861	Sterimol/L: 16.8923

Surface and Volume Properties
Accessible surface: 591.611	Positive charged surface: 425.216	Negative charged surface: 166.395	Volume: 335.25
Hydrophobic surface: 493.508	Hydrophilic surface: 98.103

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

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

MMs00394725
ASINEX-ZINC04887989