MMsINC Database Search


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

MMsINC code: MMs02999066

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

N1(c2c3CCc4c1c(CCc2ccc3)ccc4)C

InChI:

InChI=1/C17H17N/c1-18-16-12-4-2-5-13(16)9-11-15-7-3-6-14(10-8-12)17(15)18/h2-7H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.439 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -3.57395	SlogP: 3.65158	Reactive groups: 0

Topological Properties
Globularity: 0.476372	Sterimol/B1: 1.969	Sterimol/B2: 4.69614	Sterimol/B3: 4.71141
Sterimol/B4: 6.18614	Sterimol/L: 11.0719

Surface and Volume Properties
Accessible surface: 429.671	Positive charged surface: 291.834	Negative charged surface: 137.837	Volume: 245.25
Hydrophobic surface: 429.671	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.