MMsINC Database Search


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

MMsINC code: MMs00804032

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1ncccc1

InChI:

InChI=1/C22H21N3O2/c26-21(19-13-7-8-14-23-19)24-15-16-25-22(27)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.633 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.07019	SlogP: 2.7597	Reactive groups: 0

Topological Properties
Globularity: 0.0613572	Sterimol/B1: 2.42781	Sterimol/B2: 3.28036	Sterimol/B3: 5.04313
Sterimol/B4: 8.6184	Sterimol/L: 18.8133

Surface and Volume Properties
Accessible surface: 669.568	Positive charged surface: 412.232	Negative charged surface: 257.336	Volume: 358.375
Hydrophobic surface: 571.766	Hydrophilic surface: 97.802

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