MMsINC Database Search


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

MMsINC code: MMs01807568

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1C(CCCC1C)C)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H25N3OS/c1-13-8-10-17(11-9-13)24-21-18(16(4)22-24)12-19(26-21)20(25)23-14(2)6-5-7-15(23)3/h8-12,14-15H,5-7H2,1-4H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.24 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -6.19266	SlogP: 5.10694	Reactive groups: 0

Topological Properties
Globularity: 0.0756482	Sterimol/B1: 2.41851	Sterimol/B2: 3.66685	Sterimol/B3: 4.15829
Sterimol/B4: 9.4792	Sterimol/L: 16.7504

Surface and Volume Properties
Accessible surface: 627.347	Positive charged surface: 387.93	Negative charged surface: 233.955	Volume: 360.75
Hydrophobic surface: 562.135	Hydrophilic surface: 65.212

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

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.