MMsINC Database Search


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

MMsINC code: MMs02842959

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

n1(c2c(cc(N)cc2)c2c1cccc2)CCCC

InChI:

InChI=1/C16H18N2/c1-2-3-10-18-15-7-5-4-6-13(15)14-11-12(17)8-9-16(14)18/h4-9,11H,2-3,10,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5258 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -4.18055	SlogP: 4.4432	Reactive groups: 0

Topological Properties
Globularity: 0.0643936	Sterimol/B1: 2.10425	Sterimol/B2: 4.04202	Sterimol/B3: 4.14263
Sterimol/B4: 7.50534	Sterimol/L: 13.7233

Surface and Volume Properties
Accessible surface: 482.467	Positive charged surface: 307.022	Negative charged surface: 165.574	Volume: 254.25
Hydrophobic surface: 396.912	Hydrophilic surface: 85.555

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.