MMsINC Database Search


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

MMsINC code: MMs00448654

Type: Neutral
Formula: C₂₂H₁₉N

SMILES:

N#CC(C(Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N/c23-17-22(20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)16-18-10-4-1-5-11-18/h1-15,21-22H,16H2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0016 kcal/mol

Physical Properties
Molecular Weight: 297.401 g/mol	logS: -5.51859	SlogP: 5.32025	Reactive groups: 0

Topological Properties
Globularity: 0.210166	Sterimol/B1: 3.2064	Sterimol/B2: 4.67951	Sterimol/B3: 5.50439
Sterimol/B4: 6.20265	Sterimol/L: 14.2

Surface and Volume Properties
Accessible surface: 544.672	Positive charged surface: 302.349	Negative charged surface: 242.322	Volume: 319.375
Hydrophobic surface: 484.126	Hydrophilic surface: 60.546

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.