MMsINC Database Search


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

MMsINC code: MMs02682621

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

S=C(Nc1ccccc1C)N(Cc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C19H21N3S/c1-14-8-4-6-10-17(14)20-19(23)22(3)13-15-12-21(2)18-11-7-5-9-16(15)18/h4-12H,13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8495 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -4.88806	SlogP: 4.94112	Reactive groups: 0

Topological Properties
Globularity: 0.157993	Sterimol/B1: 2.41188	Sterimol/B2: 3.65609	Sterimol/B3: 6.37961
Sterimol/B4: 6.57318	Sterimol/L: 15.6732

Surface and Volume Properties
Accessible surface: 577.251	Positive charged surface: 366.646	Negative charged surface: 206.124	Volume: 327.625
Hydrophobic surface: 512.668	Hydrophilic surface: 64.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.