MMsINC Database Search


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

MMsINC code: MMs00971110

Type: Neutral
Formula: C₂₁H₃₁N₃O₂S

SMILES:

S(CC(=O)NCCN(CCCC)CC)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H31N3O2S/c1-4-7-13-23(5-2)14-12-22-20(25)16-27-19-15-21(26)24(6-3)18-11-9-8-10-17(18)19/h8-11,15H,4-7,12-14,16H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7975 kcal/mol

Physical Properties
Molecular Weight: 389.564 g/mol	logS: -4.93571	SlogP: 3.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0240532	Sterimol/B1: 3.03688	Sterimol/B2: 3.37962	Sterimol/B3: 4.37453
Sterimol/B4: 7.51629	Sterimol/L: 21.4547

Surface and Volume Properties
Accessible surface: 733.174	Positive charged surface: 500.746	Negative charged surface: 232.428	Volume: 395.5
Hydrophobic surface: 549.97	Hydrophilic surface: 183.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules

MMs00971111
CHEMDIV-ZINC04936643