MMsINC Database Search


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

MMsINC code: MMs01586717

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(cc1)C#N

InChI:

InChI=1/C19H22N2O2/c20-10-12-1-3-17(4-2-12)23-11-18(22)21-19-15-6-13-5-14(8-15)9-16(19)7-13/h1-4,13-16,19H,5-9,11H2,(H,21,22)/t13-,14+,15-,16+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9606 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.6598	SlogP: 2.87798	Reactive groups: 0

Topological Properties
Globularity: 0.0573291	Sterimol/B1: 2.98162	Sterimol/B2: 3.91318	Sterimol/B3: 3.96764
Sterimol/B4: 4.85585	Sterimol/L: 18.3854

Surface and Volume Properties
Accessible surface: 562.237	Positive charged surface: 375.909	Negative charged surface: 186.328	Volume: 305.5
Hydrophobic surface: 440.91	Hydrophilic surface: 121.327

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: no related molecules available.