MMsINC Database Search


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

MMsINC code: MMs02878719

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C20H26N2O/c1-5-6-7-17-8-10-18(11-9-17)21-20(23)22-19-15(3)12-14(2)13-16(19)4/h8-13H,5-7H2,1-4H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0292 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -6.06649	SlogP: 5.59843	Reactive groups: 0

Topological Properties
Globularity: 0.0620304	Sterimol/B1: 2.46017	Sterimol/B2: 4.32946	Sterimol/B3: 4.42094
Sterimol/B4: 5.56391	Sterimol/L: 20.0249

Surface and Volume Properties
Accessible surface: 617.655	Positive charged surface: 417.798	Negative charged surface: 199.857	Volume: 334.375
Hydrophobic surface: 553.951	Hydrophilic surface: 63.704

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.