MMsINC Database Search


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

MMsINC code: MMs02086050

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(Nc1cc(ccc1)C)N1CCn2c(ccc2)C1c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O/c1-16-8-10-18(11-9-16)21-20-7-4-12-24(20)13-14-25(21)22(26)23-19-6-3-5-17(2)15-19/h3-12,15,21H,13-14H2,1-2H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9139 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.44483	SlogP: 5.10394	Reactive groups: 0

Topological Properties
Globularity: 0.120095	Sterimol/B1: 2.13752	Sterimol/B2: 2.83798	Sterimol/B3: 4.80946
Sterimol/B4: 10.6817	Sterimol/L: 15.7758

Surface and Volume Properties
Accessible surface: 616.414	Positive charged surface: 403.77	Negative charged surface: 212.645	Volume: 351.5
Hydrophobic surface: 580.278	Hydrophilic surface: 36.136

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.