MMsINC Database Search


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

MMsINC code: MMs02197453

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1c2CCCCc2c2c3c(ccc12)cccc3

InChI:

InChI=1/C16H15N/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-2,5-6,9-10,17H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1113 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.64147	SlogP: 4.19984	Reactive groups: 0

Topological Properties
Globularity: 0.0287819	Sterimol/B1: 2.91698	Sterimol/B2: 2.99046	Sterimol/B3: 3.35854
Sterimol/B4: 6.515	Sterimol/L: 12.9002

Surface and Volume Properties
Accessible surface: 433.833	Positive charged surface: 274.207	Negative charged surface: 142.421	Volume: 230.25
Hydrophobic surface: 404.08	Hydrophilic surface: 29.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.