MMsINC Database Search


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

MMsINC code: MMs00357560

Type: Neutral
Formula: C₁₉H₂₄N₂OS

SMILES:

s1cccc1CNCC(=O)Nc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C19H24N2OS/c22-19(14-20-13-18-7-4-12-23-18)21-17-10-8-16(9-11-17)15-5-2-1-3-6-15/h4,7-12,15,20H,1-3,5-6,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8966 kcal/mol

Physical Properties
Molecular Weight: 328.48 g/mol	logS: -5.87646	SlogP: 4.7905	Reactive groups: 0

Topological Properties
Globularity: 0.0366946	Sterimol/B1: 2.18742	Sterimol/B2: 2.90959	Sterimol/B3: 4.2918
Sterimol/B4: 5.91233	Sterimol/L: 20.1569

Surface and Volume Properties
Accessible surface: 627.509	Positive charged surface: 405.25	Negative charged surface: 222.259	Volume: 332.375
Hydrophobic surface: 559.412	Hydrophilic surface: 68.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.