MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00388428

Type: Tautomer
Formula: C₁₈H₂₆N₄S

SMILES:

S=C(NCCC)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C18H26N4S/c1-4-7-19-18(23)22-8-5-14(6-9-22)17-20-15-10-12(2)13(3)11-16(15)21-17/h10-11,14H,4-9H2,1-3H3,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5825 kcal/mol

Physical Properties
Molecular Weight: 330.5 g/mol	logS: -4.93657	SlogP: 3.64364	Reactive groups: 0

Topological Properties
Globularity: 0.0341442	Sterimol/B1: 3.06277	Sterimol/B2: 3.58213	Sterimol/B3: 4.42549
Sterimol/B4: 6.4086	Sterimol/L: 19.5376

Surface and Volume Properties
Accessible surface: 626.629	Positive charged surface: 425.09	Negative charged surface: 201.539	Volume: 336.875
Hydrophobic surface: 496.731	Hydrophilic surface: 129.898

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00388427
ASINEX-ZINC04861772