MMsINC Database Search


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

MMsINC code: MMs01216201

Type: Neutral
Formula: C₂₃H₃₂N₄O₃

SMILES:

O(C)c1ccc(cc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)CCC)C)COC

InChI:

InChI=1/C23H32N4O3/c1-5-6-22(28)26-11-13-27(14-12-26)23-20(21(16-29-3)24-17(2)25-23)15-18-7-9-19(30-4)10-8-18/h7-10H,5-6,11-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.212 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -3.5809	SlogP: 3.24589	Reactive groups: 0

Topological Properties
Globularity: 0.118941	Sterimol/B1: 3.50121	Sterimol/B2: 6.12187	Sterimol/B3: 6.28832
Sterimol/B4: 7.41719	Sterimol/L: 17.8927

Surface and Volume Properties
Accessible surface: 717.763	Positive charged surface: 562.934	Negative charged surface: 154.83	Volume: 416.5
Hydrophobic surface: 610.354	Hydrophilic surface: 107.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.