MMsINC Database Search


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

MMsINC code: MMs00830671

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1ccc(Nc2cc(nc3c2cc(OCC)cc3)C)cc1

InChI:

InChI=1/C20H22N2O2/c1-4-23-16-8-6-15(7-9-16)22-20-12-14(3)21-19-11-10-17(24-5-2)13-18(19)20/h6-13H,4-5H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.384 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.66231	SlogP: 5.08422	Reactive groups: 0

Topological Properties
Globularity: 0.0208289	Sterimol/B1: 2.84507	Sterimol/B2: 3.24605	Sterimol/B3: 3.79836
Sterimol/B4: 7.76247	Sterimol/L: 19.3703

Surface and Volume Properties
Accessible surface: 629.473	Positive charged surface: 415.857	Negative charged surface: 207.661	Volume: 327
Hydrophobic surface: 538.66	Hydrophilic surface: 90.813

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.