MMsINC Database Search


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

MMsINC code: MMs02655489

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NC(C)C)CC(Cc1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O/c1-16(2)23-22(25)14-18(13-17-9-5-4-6-10-17)20-15-24(3)21-12-8-7-11-19(20)21/h4-12,15-16,18H,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4294 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.33011	SlogP: 4.77847	Reactive groups: 0

Topological Properties
Globularity: 0.215707	Sterimol/B1: 3.81876	Sterimol/B2: 4.80297	Sterimol/B3: 5.18247
Sterimol/B4: 7.13068	Sterimol/L: 15.6744

Surface and Volume Properties
Accessible surface: 614.871	Positive charged surface: 431.736	Negative charged surface: 183.135	Volume: 357.25
Hydrophobic surface: 544.241	Hydrophilic surface: 70.63

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

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.