MMsINC Database Search


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

MMsINC code: MMs01258376

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1N(CC(=O)c2cc(C)c(cc2C)C)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O3/c1-13-6-8-17(9-7-13)22(5)20(26)24(21(27)23-22)12-19(25)18-11-15(3)14(2)10-16(18)4/h6-11H,12H2,1-5H3,(H,23,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4812 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -6.12453	SlogP: 3.88168	Reactive groups: 0

Topological Properties
Globularity: 0.0535245	Sterimol/B1: 2.28847	Sterimol/B2: 3.37846	Sterimol/B3: 4.41526
Sterimol/B4: 8.31568	Sterimol/L: 17.461

Surface and Volume Properties
Accessible surface: 642.111	Positive charged surface: 383.294	Negative charged surface: 258.817	Volume: 358.875
Hydrophobic surface: 527.093	Hydrophilic surface: 115.018

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.