MMsINC Database Search


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

MMsINC code: MMs00842678

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(C(C)C)C(c2c1cccc2)C(=O)NC1CCCCCCC1

InChI:

InChI=1/C20H28N2O2/c1-14(2)22-18(16-12-8-9-13-17(16)20(22)24)19(23)21-15-10-6-4-3-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.944 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.87599	SlogP: 3.9165	Reactive groups: 0

Topological Properties
Globularity: 0.134644	Sterimol/B1: 2.66456	Sterimol/B2: 3.22856	Sterimol/B3: 4.89987
Sterimol/B4: 9.08636	Sterimol/L: 13.6673

Surface and Volume Properties
Accessible surface: 579.471	Positive charged surface: 393.837	Negative charged surface: 185.634	Volume: 337.875
Hydrophobic surface: 498.398	Hydrophilic surface: 81.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.