MMsINC Database Search


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

MMsINC code: MMs01067497

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCc1ccc(cc1)C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O/c1-15-9-11-16(12-10-15)13-22-20(23)8-4-5-17-14-21-19-7-3-2-6-18(17)19/h2-3,6-7,9-12,14,21H,4-5,8,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.412 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.20789	SlogP: 4.38179	Reactive groups: 0

Topological Properties
Globularity: 0.0291474	Sterimol/B1: 2.60583	Sterimol/B2: 4.33996	Sterimol/B3: 4.58425
Sterimol/B4: 4.89638	Sterimol/L: 20.1348

Surface and Volume Properties
Accessible surface: 623.074	Positive charged surface: 390.107	Negative charged surface: 227.968	Volume: 321.625
Hydrophobic surface: 524.127	Hydrophilic surface: 98.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.