MMsINC Database Search


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

MMsINC code: MMs00456285

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)CC(C)(C)C

InChI:

InChI=1/C21H25N3O/c1-21(2,3)14-19(25)22-18(13-15-9-5-4-6-10-15)20-23-16-11-7-8-12-17(16)24-20/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2131 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.36669	SlogP: 4.49457	Reactive groups: 0

Topological Properties
Globularity: 0.106107	Sterimol/B1: 2.70959	Sterimol/B2: 2.86765	Sterimol/B3: 4.29408
Sterimol/B4: 9.98639	Sterimol/L: 15.2169

Surface and Volume Properties
Accessible surface: 622.029	Positive charged surface: 379.512	Negative charged surface: 242.517	Volume: 348.875
Hydrophobic surface: 528.072	Hydrophilic surface: 93.957

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.