MMsINC Database Search


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

MMsINC code: MMs02205123

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1N(CCN(C(=O)C)c2ccccc2C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C23H20N2O3/c1-15-7-3-4-12-20(15)24(16(2)26)13-14-25-22(27)18-10-5-8-17-9-6-11-19(21(17)18)23(25)28/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4738 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.87088	SlogP: 3.79732	Reactive groups: 0

Topological Properties
Globularity: 0.0785512	Sterimol/B1: 2.13218	Sterimol/B2: 5.01226	Sterimol/B3: 5.05625
Sterimol/B4: 6.42108	Sterimol/L: 15.9533

Surface and Volume Properties
Accessible surface: 610.203	Positive charged surface: 337.335	Negative charged surface: 263.057	Volume: 356.5
Hydrophobic surface: 526.417	Hydrophilic surface: 83.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.