MMsINC Database Search


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

MMsINC code: MMs03149069

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

n1c2c(cccc2)c(c2c1cccc2)CCC

InChI:

InChI=1/C16H15N/c1-2-7-12-13-8-3-5-10-15(13)17-16-11-6-4-9-14(12)16/h3-6,8-11H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0945 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -5.32446	SlogP: 4.34047	Reactive groups: 0

Topological Properties
Globularity: 0.0567143	Sterimol/B1: 2.04093	Sterimol/B2: 2.42236	Sterimol/B3: 3.08083
Sterimol/B4: 9.15283	Sterimol/L: 12.0511

Surface and Volume Properties
Accessible surface: 445.217	Positive charged surface: 255.213	Negative charged surface: 181.34	Volume: 233.875
Hydrophobic surface: 397.254	Hydrophilic surface: 47.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.