MMsINC Database Search


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

MMsINC code: MMs01500071

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)N1CCc2c1cccc2)C

InChI:

InChI=1/C20H22N2O3/c1-14(19(23)22-13-12-15-6-4-5-7-18(15)22)25-20(24)16-8-10-17(11-9-16)21(2)3/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.394 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.09554	SlogP: 2.88717	Reactive groups: 0

Topological Properties
Globularity: 0.0292962	Sterimol/B1: 2.31336	Sterimol/B2: 2.36851	Sterimol/B3: 4.86327
Sterimol/B4: 7.37042	Sterimol/L: 19.1727

Surface and Volume Properties
Accessible surface: 613.363	Positive charged surface: 412.24	Negative charged surface: 201.123	Volume: 334.5
Hydrophobic surface: 536.692	Hydrophilic surface: 76.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.