MMsINC Database Search


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

MMsINC code: MMs01885448

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C1N(CCCC)C(=O)c2c3c1ccc(NCCCC)c3ccc2

InChI:

InChI=1/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5427 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.69747	SlogP: 4.4479	Reactive groups: 0

Topological Properties
Globularity: 0.0281677	Sterimol/B1: 3.12708	Sterimol/B2: 3.35862	Sterimol/B3: 3.6248
Sterimol/B4: 6.60138	Sterimol/L: 20.1574

Surface and Volume Properties
Accessible surface: 607.397	Positive charged surface: 408.838	Negative charged surface: 187.166	Volume: 331.375
Hydrophobic surface: 490.969	Hydrophilic surface: 116.428

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.