MMsINC Database Search


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

MMsINC code: MMs00842122

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-3-14(2)21-20(23)17-13-19(15-9-5-4-6-10-15)22-18-12-8-7-11-16(17)18/h4-14H,3H2,1-2H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2318 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.37092	SlogP: 4.4301	Reactive groups: 0

Topological Properties
Globularity: 0.077371	Sterimol/B1: 1.969	Sterimol/B2: 4.35459	Sterimol/B3: 5.61265
Sterimol/B4: 8.84861	Sterimol/L: 14.3192

Surface and Volume Properties
Accessible surface: 575.135	Positive charged surface: 333.427	Negative charged surface: 231.29	Volume: 312.125
Hydrophobic surface: 492.901	Hydrophilic surface: 82.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.