MMsINC Database Search


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

MMsINC code: MMs00123079

Type: Neutral
Formula: C₂₀H₂₁N₃S

SMILES:

s1c(cnc1\N=C\c1ccc(N(CC)CC)cc1)-c1ccccc1

InChI:

InChI=1/C20H21N3S/c1-3-23(4-2)18-12-10-16(11-13-18)14-21-20-22-15-19(24-20)17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2697 kcal/mol

Physical Properties
Molecular Weight: 335.475 g/mol	logS: -5.758	SlogP: 5.4069	Reactive groups: 0

Topological Properties
Globularity: 0.0137042	Sterimol/B1: 2.13103	Sterimol/B2: 2.485	Sterimol/B3: 4.23477
Sterimol/B4: 6.36739	Sterimol/L: 20.4273

Surface and Volume Properties
Accessible surface: 637.332	Positive charged surface: 386.82	Negative charged surface: 250.511	Volume: 338.75
Hydrophobic surface: 534.452	Hydrophilic surface: 102.88

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.