MMsINC Database Search


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

MMsINC code: MMs01380076

Type: Neutral
Formula: C₂₃H₂₆N₄O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CN(C(=O)Cc2c3c([nH]c2)cccc3)C)cc1

InChI:

InChI=1/C23H26N4O3/c1-26(23(29)14-17-15-24-21-5-3-2-4-20(17)21)16-22(28)25-18-6-8-19(9-7-18)27-10-12-30-13-11-27/h2-9,15,24H,10-14,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.973 kcal/mol

Physical Properties
Molecular Weight: 406.486 g/mol	logS: -3.99171	SlogP: 2.64407	Reactive groups: 0

Topological Properties
Globularity: 0.0361972	Sterimol/B1: 2.20701	Sterimol/B2: 2.35541	Sterimol/B3: 4.69897
Sterimol/B4: 9.88923	Sterimol/L: 19.3356

Surface and Volume Properties
Accessible surface: 703.572	Positive charged surface: 502.497	Negative charged surface: 197.806	Volume: 395
Hydrophobic surface: 570.373	Hydrophilic surface: 133.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.