MMsINC Database Search


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

MMsINC code: MMs00549994

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1

InChI:

InChI=1/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9682 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -3.94647	SlogP: 4.0336	Reactive groups: 0

Topological Properties
Globularity: 0.101617	Sterimol/B1: 2.16206	Sterimol/B2: 4.07447	Sterimol/B3: 4.16734
Sterimol/B4: 8.93938	Sterimol/L: 16.4299

Surface and Volume Properties
Accessible surface: 601.81	Positive charged surface: 372.468	Negative charged surface: 229.341	Volume: 326
Hydrophobic surface: 541.232	Hydrophilic surface: 60.578

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.