MMsINC Database Search


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

MMsINC code: MMs02525208

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C1N(C2CCCCC2)C(=O)NC(N2CCC(CC2)Cc2ccccc2)=C1

InChI:

InChI=1/C22H29N3O2/c26-21-16-20(23-22(27)25(21)19-9-5-2-6-10-19)24-13-11-18(12-14-24)15-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.356 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -4.80238	SlogP: 3.66697	Reactive groups: 0

Topological Properties
Globularity: 0.0458405	Sterimol/B1: 3.0569	Sterimol/B2: 3.14087	Sterimol/B3: 4.39568
Sterimol/B4: 6.42298	Sterimol/L: 19.5381

Surface and Volume Properties
Accessible surface: 639.35	Positive charged surface: 448.739	Negative charged surface: 190.611	Volume: 368.125
Hydrophobic surface: 543.51	Hydrophilic surface: 95.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.