MMsINC Database Search


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

MMsINC code: MMs00417439

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)c1nccc2c1cccc2

InChI:

InChI=1/C22H23N3O/c26-22(21-20-9-5-4-8-18(20)10-13-23-21)24-19-11-14-25(15-12-19)16-17-6-2-1-3-7-17/h1-10,13,19H,11-12,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5275 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.52184	SlogP: 3.8956	Reactive groups: 0

Topological Properties
Globularity: 0.0769252	Sterimol/B1: 2.26805	Sterimol/B2: 3.32846	Sterimol/B3: 5.71408
Sterimol/B4: 5.9765	Sterimol/L: 18.1527

Surface and Volume Properties
Accessible surface: 632.402	Positive charged surface: 417.756	Negative charged surface: 203.835	Volume: 349.375
Hydrophobic surface: 579.526	Hydrophilic surface: 52.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00417440
ASINEX-ZINC04968472