MMsINC Database Search


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

MMsINC code: MMs02768663

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(c1cc(\N=C\c2cc(N(CC)CC)ccc2O)ccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-3-25(4-2)20-13-14-23(26)18(15-20)17-24-19-9-8-12-22(16-19)27-21-10-6-5-7-11-21/h5-17,26H,3-4H2,1-2H3/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.974 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.31221	SlogP: 5.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0439785	Sterimol/B1: 2.58647	Sterimol/B2: 3.77432	Sterimol/B3: 4.80925
Sterimol/B4: 6.45138	Sterimol/L: 19.3745

Surface and Volume Properties
Accessible surface: 669.334	Positive charged surface: 429.473	Negative charged surface: 239.861	Volume: 373
Hydrophobic surface: 559.071	Hydrophilic surface: 110.263

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.