MMsINC Database Search


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

MMsINC code: MMs00631475

Type: Neutral
Formula: C₁₈H₂₁N₃S

SMILES:

S=C(NC1CCCC1)Nc1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C18H21N3S/c22-18(20-15-8-4-5-9-15)21-17-12-10-16(11-13-17)19-14-6-2-1-3-7-14/h1-3,6-7,10-13,15,19H,4-5,8-9H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.484 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -5.22107	SlogP: 4.6592	Reactive groups: 0

Topological Properties
Globularity: 0.0397448	Sterimol/B1: 2.71719	Sterimol/B2: 3.30542	Sterimol/B3: 3.52586
Sterimol/B4: 5.42598	Sterimol/L: 18.662

Surface and Volume Properties
Accessible surface: 580.275	Positive charged surface: 370.089	Negative charged surface: 210.186	Volume: 313.625
Hydrophobic surface: 482.252	Hydrophilic surface: 98.023

Pharmacophoric Properties
Hydrogen bond donors: 3	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.