MMsINC Database Search


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

MMsINC code: MMs00716107

Type: Neutral
Formula: C₂₈H₂₄N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H24N2O2/c31-27(24-15-13-22(14-16-24)21-7-2-1-3-8-21)29-17-19-30(20-18-29)28(32)26-12-6-10-23-9-4-5-11-25(23)26/h1-16H,17-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.265 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.7126	SlogP: 5.105	Reactive groups: 0

Topological Properties
Globularity: 0.0712548	Sterimol/B1: 3.03632	Sterimol/B2: 3.90743	Sterimol/B3: 4.31098
Sterimol/B4: 8.33407	Sterimol/L: 18.7977

Surface and Volume Properties
Accessible surface: 703.073	Positive charged surface: 388.291	Negative charged surface: 294.941	Volume: 414.375
Hydrophobic surface: 643.712	Hydrophilic surface: 59.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.