MMsINC Database Search


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

MMsINC code: MMs00341296

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C20H22N2O2/c1-13-4-5-15(10-14(13)2)20(23)21-9-8-16-12-22-19-7-6-17(24-3)11-18(16)19/h4-7,10-12,22H,8-9H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3395 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.6485	SlogP: 3.76581	Reactive groups: 0

Topological Properties
Globularity: 0.0517103	Sterimol/B1: 2.89733	Sterimol/B2: 5.24944	Sterimol/B3: 5.33633
Sterimol/B4: 5.81613	Sterimol/L: 18.0349

Surface and Volume Properties
Accessible surface: 614.215	Positive charged surface: 399.952	Negative charged surface: 210.272	Volume: 329.25
Hydrophobic surface: 515.585	Hydrophilic surface: 98.63

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.