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MMsINC code: MMs00727098

Type: Neutral
Formula: C₂₀H₂₇N₄S+

SMILES:

S=C(Nc1ccc(cc1)C(CC)C)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C20H26N4S/c1-3-16(2)17-7-9-18(10-8-17)22-20(25)24-14-12-23(13-15-24)19-6-4-5-11-21-19/h4-11,16H,3,12-15H2,1-2H3,(H,22,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2942 kcal/mol

Physical Properties
Molecular Weight: 355.53 g/mol	logS: -5.69468	SlogP: 3.5332	Reactive groups: 0

Topological Properties
Globularity: 0.0622778	Sterimol/B1: 2.71116	Sterimol/B2: 3.20305	Sterimol/B3: 4.00001
Sterimol/B4: 10.0117	Sterimol/L: 17.1957

Surface and Volume Properties
Accessible surface: 649.342	Positive charged surface: 452.748	Negative charged surface: 196.594	Volume: 370.375
Hydrophobic surface: 478.168	Hydrophilic surface: 171.174

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

MMs00727099
CHEMBRIDGE-ZINC02852516