MMsINC Database Search


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

MMsINC code: MMs00640795

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O)C

InChI:

InChI=1/C21H22N2O4/c1-12(2)8-9-23-20(26)15-6-5-14(11-16(15)21(23)27)19(25)22-17-10-13(3)4-7-18(17)24/h4-7,10-12,24H,8-9H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1075 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.57611	SlogP: 3.59502	Reactive groups: 0

Topological Properties
Globularity: 0.0243186	Sterimol/B1: 2.07755	Sterimol/B2: 3.34398	Sterimol/B3: 3.71395
Sterimol/B4: 7.6989	Sterimol/L: 20.2643

Surface and Volume Properties
Accessible surface: 646.136	Positive charged surface: 395.643	Negative charged surface: 250.493	Volume: 352.75
Hydrophobic surface: 454.024	Hydrophilic surface: 192.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.