MMsINC Database Search


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

MMsINC code: MMs02693513

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(CC)(CC)c1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C17H22N2/c1-3-19(4-2)17-12-10-16(11-13-17)18-14-15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6705 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.53107	SlogP: 4.4113	Reactive groups: 0

Topological Properties
Globularity: 0.0521024	Sterimol/B1: 2.34027	Sterimol/B2: 3.08477	Sterimol/B3: 3.90165
Sterimol/B4: 6.65596	Sterimol/L: 16.2887

Surface and Volume Properties
Accessible surface: 537.923	Positive charged surface: 352.025	Negative charged surface: 185.898	Volume: 284.75
Hydrophobic surface: 461.412	Hydrophilic surface: 76.511

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.