MMsINC Database Search


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

MMsINC code: MMs02349579

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(n1cc(c2c1cccc2)CCC)NC1CCCCC1

InChI:

InChI=1/C18H24N2O/c1-2-8-14-13-20(17-12-7-6-11-16(14)17)18(21)19-15-9-4-3-5-10-15/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.036 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.45937	SlogP: 4.48417	Reactive groups: 0

Topological Properties
Globularity: 0.0449631	Sterimol/B1: 2.29067	Sterimol/B2: 3.12417	Sterimol/B3: 3.36876
Sterimol/B4: 9.34484	Sterimol/L: 15.7926

Surface and Volume Properties
Accessible surface: 558.001	Positive charged surface: 387.628	Negative charged surface: 166.368	Volume: 301.75
Hydrophobic surface: 491.707	Hydrophilic surface: 66.294

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.