MMsINC Database Search


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

MMsINC code: MMs02153036

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NC(NC(=O)c1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-2-9-16(19-17(21)14-10-5-3-6-11-14)20-18(22)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3597 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.39641	SlogP: 2.9726	Reactive groups: 0

Topological Properties
Globularity: 0.128183	Sterimol/B1: 2.11378	Sterimol/B2: 3.7329	Sterimol/B3: 4.00473
Sterimol/B4: 9.84553	Sterimol/L: 15.3898

Surface and Volume Properties
Accessible surface: 580.722	Positive charged surface: 337.59	Negative charged surface: 243.133	Volume: 302.75
Hydrophobic surface: 494.551	Hydrophilic surface: 86.171

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.