MMsINC Database Search


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

MMsINC code: MMs01204156

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O=C1N(c2ccccc2CC)C(=O)N(c2c1cccc2)C(CC)C(=O)NC(C)C

InChI:

InChI=1/C23H27N3O3/c1-5-16-11-7-9-13-19(16)26-22(28)17-12-8-10-14-20(17)25(23(26)29)18(6-2)21(27)24-15(3)4/h7-15,18H,5-6H2,1-4H3,(H,24,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.009 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.58144	SlogP: 4.13897	Reactive groups: 0

Topological Properties
Globularity: 0.276995	Sterimol/B1: 2.47369	Sterimol/B2: 4.52838	Sterimol/B3: 7.93551
Sterimol/B4: 8.03712	Sterimol/L: 14.051

Surface and Volume Properties
Accessible surface: 651.207	Positive charged surface: 403.49	Negative charged surface: 247.717	Volume: 388.25
Hydrophobic surface: 522.091	Hydrophilic surface: 129.116

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.