MMsINC Database Search


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MMsINC code: MMs01807644

Type: Tautomer
Formula: C₁₈H₂₁N₃S

SMILES:

S=C1N(CN(CN1c1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C18H21N3S/c1-2-13-19-14-20(16-9-5-3-6-10-16)18(22)21(15-19)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4047 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -4.7173	SlogP: 3.9251	Reactive groups: 0

Topological Properties
Globularity: 0.153832	Sterimol/B1: 2.28725	Sterimol/B2: 3.73673	Sterimol/B3: 3.755
Sterimol/B4: 10.9535	Sterimol/L: 13.6318

Surface and Volume Properties
Accessible surface: 580.04	Positive charged surface: 363.215	Negative charged surface: 216.826	Volume: 317.625
Hydrophobic surface: 508.128	Hydrophilic surface: 71.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01807643
IBS-ZINC02223003