MMsINC Database Search


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

MMsINC code: MMs03650436

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

OC(=O)C1N(CCCC1)C(c1ccccc1)c1ccncc1

InChI:

InChI=1/C18H20N2O2/c21-18(22)16-8-4-5-13-20(16)17(14-6-2-1-3-7-14)15-9-11-19-12-10-15/h1-3,6-7,9-12,16-17H,4-5,8,13H2,(H,21,22)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9493 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.51608	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 0.28023	Sterimol/B1: 3.41618	Sterimol/B2: 3.69134	Sterimol/B3: 4.54077
Sterimol/B4: 7.54524	Sterimol/L: 12.1367

Surface and Volume Properties
Accessible surface: 498.757	Positive charged surface: 362.91	Negative charged surface: 135.847	Volume: 292.125
Hydrophobic surface: 423.306	Hydrophilic surface: 75.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.