MMsINC Database Search


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

MMsINC code: MMs02011166

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C(C(=O)NCCCN(CC)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H25N3O2/c1-3-25(17-10-5-4-6-11-17)15-9-14-23-22(27)21(26)20-16(2)24-19-13-8-7-12-18(19)20/h4-8,10-13,24H,3,9,14-15H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2844 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.71638	SlogP: 3.69182	Reactive groups: 0

Topological Properties
Globularity: 0.0268252	Sterimol/B1: 2.40374	Sterimol/B2: 2.43945	Sterimol/B3: 4.54587
Sterimol/B4: 8.22373	Sterimol/L: 19.6111

Surface and Volume Properties
Accessible surface: 677.301	Positive charged surface: 409.329	Negative charged surface: 263.332	Volume: 371.625
Hydrophobic surface: 544.842	Hydrophilic surface: 132.459

Pharmacophoric Properties
Hydrogen bond donors: 2	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.