MMsINC Database Search


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

MMsINC code: MMs01258377

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7665 kcal/mol

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

Topological Properties
Globularity: 0.0500064	Sterimol/B1: 2.80059	Sterimol/B2: 3.05474	Sterimol/B3: 5.08477
Sterimol/B4: 6.78755	Sterimol/L: 18.9865

Surface and Volume Properties
Accessible surface: 640.281	Positive charged surface: 378.163	Negative charged surface: 262.118	Volume: 362.75
Hydrophobic surface: 526.813	Hydrophilic surface: 113.468

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.