MMsINC Database Search


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

MMsINC code: MMs03083221

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

n1c2c(CCCC2)c(NCCCC)c2c1cccc2

InChI:

InChI=1/C17H22N2/c1-2-3-12-18-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7641 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.90289	SlogP: 4.32554	Reactive groups: 0

Topological Properties
Globularity: 0.0702072	Sterimol/B1: 2.69886	Sterimol/B2: 3.31694	Sterimol/B3: 4.57212
Sterimol/B4: 7.74674	Sterimol/L: 13.6761

Surface and Volume Properties
Accessible surface: 515.498	Positive charged surface: 367.324	Negative charged surface: 144.022	Volume: 275.375
Hydrophobic surface: 459.335	Hydrophilic surface: 56.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.