MMsINC Database Search


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

MMsINC code: MMs01178026

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N(Cc1ccccc1)CCCc1ccccc1)c1ncccc1

InChI:

InChI=1/C22H22N2O/c25-22(21-15-7-8-16-23-21)24(18-20-12-5-2-6-13-20)17-9-14-19-10-3-1-4-11-19/h1-8,10-13,15-16H,9,14,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.686 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.11884	SlogP: 4.62317	Reactive groups: 0

Topological Properties
Globularity: 0.081441	Sterimol/B1: 3.13816	Sterimol/B2: 3.49634	Sterimol/B3: 4.07747
Sterimol/B4: 8.89548	Sterimol/L: 16.4498

Surface and Volume Properties
Accessible surface: 599.504	Positive charged surface: 349.247	Negative charged surface: 250.257	Volume: 345
Hydrophobic surface: 563.625	Hydrophilic surface: 35.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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.