MMsINC Database Search


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

MMsINC code: MMs02410386

Type: Neutral
Formula: C₂₂H₃₀N₂

SMILES:

N1CCCCCCNc2cc(c(CCc3ccc1cc3C)cc2)C

InChI:

InChI=1/C22H30N2/c1-17-15-21-11-9-19(17)7-8-20-10-12-22(16-18(20)2)24-14-6-4-3-5-13-23-21/h9-12,15-16,23-24H,3-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.267 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -5.37286	SlogP: 5.48638	Reactive groups: 0

Topological Properties
Globularity: 0.242233	Sterimol/B1: 2.9372	Sterimol/B2: 3.68129	Sterimol/B3: 5.41692
Sterimol/B4: 6.75703	Sterimol/L: 12.2734

Surface and Volume Properties
Accessible surface: 527.125	Positive charged surface: 389.093	Negative charged surface: 138.032	Volume: 352.125
Hydrophobic surface: 466.181	Hydrophilic surface: 60.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.