MMsINC Database Search


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

MMsINC code: MMs01134847

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C24H29N3O3/c1-4-5-6-7-15-25-24(28)23-17-22(18-9-8-10-21(16-18)30-3)26-27(23)19-11-13-20(29-2)14-12-19/h8-14,16-17H,4-7,15H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0118 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -6.40842	SlogP: 4.8666	Reactive groups: 0

Topological Properties
Globularity: 0.0184827	Sterimol/B1: 2.89369	Sterimol/B2: 3.26497	Sterimol/B3: 5.04672
Sterimol/B4: 11.7515	Sterimol/L: 21.668

Surface and Volume Properties
Accessible surface: 768.7	Positive charged surface: 548.332	Negative charged surface: 220.368	Volume: 415.75
Hydrophobic surface: 675.877	Hydrophilic surface: 92.823

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.