MMsINC Database Search


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

MMsINC code: MMs01371334

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(Nc1ccccc1C(CC)C)C(Nc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C23H26N2O/c1-4-16(2)21-11-7-8-12-22(21)25-23(26)17(3)24-20-14-13-18-9-5-6-10-19(18)15-20/h5-17,24H,4H2,1-3H3,(H,25,26)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.343 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -7.08899	SlogP: 5.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0542779	Sterimol/B1: 1.97237	Sterimol/B2: 2.48125	Sterimol/B3: 5.34568
Sterimol/B4: 8.98666	Sterimol/L: 17.8205

Surface and Volume Properties
Accessible surface: 649.776	Positive charged surface: 384.61	Negative charged surface: 255.295	Volume: 366.5
Hydrophobic surface: 553.569	Hydrophilic surface: 96.207

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

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.