MMsINC Database Search


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

MMsINC code: MMs02712297

Type: Neutral
Formula: C₁₇H₂₁N₃S

SMILES:

S=C(Nc1ccc(cc1)C(CC)C)NCc1ncccc1

InChI:

InChI=1/C17H21N3S/c1-3-13(2)14-7-9-15(10-8-14)20-17(21)19-12-16-6-4-5-11-18-16/h4-11,13H,3,12H2,1-2H3,(H2,19,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8954 kcal/mol

Physical Properties
Molecular Weight: 299.442 g/mol	logS: -5.32709	SlogP: 4.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0364649	Sterimol/B1: 2.499	Sterimol/B2: 3.22759	Sterimol/B3: 4.25816
Sterimol/B4: 4.82159	Sterimol/L: 19.3932

Surface and Volume Properties
Accessible surface: 582.113	Positive charged surface: 377.437	Negative charged surface: 204.676	Volume: 305.75
Hydrophobic surface: 435.181	Hydrophilic surface: 146.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.