MMsINC Database Search


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

MMsINC code: MMs01136959

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCCC(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C24H29N3O3/c1-16(2)11-12-25-24(28)22-15-21(20-10-9-19(29-4)14-23(20)30-5)26-27(22)18-8-6-7-17(3)13-18/h6-10,13-16H,11-12H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.711 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -6.36712	SlogP: 4.64082	Reactive groups: 0

Topological Properties
Globularity: 0.0326496	Sterimol/B1: 2.29821	Sterimol/B2: 2.40857	Sterimol/B3: 4.49696
Sterimol/B4: 13.3153	Sterimol/L: 17.6867

Surface and Volume Properties
Accessible surface: 746.025	Positive charged surface: 529.145	Negative charged surface: 216.88	Volume: 413.375
Hydrophobic surface: 648.887	Hydrophilic surface: 97.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.