MMsINC Database Search


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

MMsINC code: MMs02991771

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

N#CC(C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-21H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7175 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -5.14367	SlogP: 5.12588	Reactive groups: 0

Topological Properties
Globularity: 0.239309	Sterimol/B1: 3.77426	Sterimol/B2: 3.99602	Sterimol/B3: 4.42495
Sterimol/B4: 7.31411	Sterimol/L: 14.2396

Surface and Volume Properties
Accessible surface: 525.022	Positive charged surface: 282.709	Negative charged surface: 242.313	Volume: 298.25
Hydrophobic surface: 467.84	Hydrophilic surface: 57.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.