MMsINC Database Search


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

MMsINC code: MMs03429203

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)C)=C1N(CCOC)C

InChI:

InChI=1/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.697 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.94763	SlogP: 3.18359	Reactive groups: 0

Topological Properties
Globularity: 0.217706	Sterimol/B1: 2.15312	Sterimol/B2: 3.25509	Sterimol/B3: 5.67123
Sterimol/B4: 9.57342	Sterimol/L: 14.0351

Surface and Volume Properties
Accessible surface: 581.512	Positive charged surface: 418.959	Negative charged surface: 162.553	Volume: 344.875
Hydrophobic surface: 501.594	Hydrophilic surface: 79.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.