MMsINC Database Search


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

MMsINC code: MMs01720584

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O1CCC2(NC(=O)N(Cc3c4c(ccc3)cccc4)C2=O)c2c1cccc2

InChI:

InChI=1/C22H18N2O3/c25-20-22(12-13-27-19-11-4-3-10-18(19)22)23-21(26)24(20)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,23,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8978 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.84916	SlogP: 4.1475	Reactive groups: 0

Topological Properties
Globularity: 0.0746804	Sterimol/B1: 2.88057	Sterimol/B2: 4.52093	Sterimol/B3: 5.03358
Sterimol/B4: 5.32836	Sterimol/L: 15.7486

Surface and Volume Properties
Accessible surface: 563.607	Positive charged surface: 312.711	Negative charged surface: 240.071	Volume: 335.875
Hydrophobic surface: 466.325	Hydrophilic surface: 97.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.