MMsINC Database Search


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

MMsINC code: MMs01880409

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

Oc1ccc(cc1)CCNC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O2/c23-17-10-8-15(9-11-17)12-13-21-20(24)7-3-4-16-14-22-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,22-23H,3-4,7,12-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5948 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.43349	SlogP: 3.55504	Reactive groups: 0

Topological Properties
Globularity: 0.0422516	Sterimol/B1: 2.42912	Sterimol/B2: 3.01523	Sterimol/B3: 3.88356
Sterimol/B4: 6.80233	Sterimol/L: 20.3074

Surface and Volume Properties
Accessible surface: 631.318	Positive charged surface: 401.523	Negative charged surface: 225.076	Volume: 327.875
Hydrophobic surface: 484.819	Hydrophilic surface: 146.499

Pharmacophoric Properties
Hydrogen bond donors: 3	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.