MMsINC Database Search


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

MMsINC code: MMs00924929

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

o1nc(nc1CCC(=O)NC1CCN(CC1)C(OCC)=O)-c1ccc(cc1)C

InChI:

InChI=1/C20H26N4O4/c1-3-27-20(26)24-12-10-16(11-13-24)21-17(25)8-9-18-22-19(23-28-18)15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5886 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -4.77016	SlogP: 2.71469	Reactive groups: 0

Topological Properties
Globularity: 0.0213885	Sterimol/B1: 2.50794	Sterimol/B2: 2.74183	Sterimol/B3: 4.3515
Sterimol/B4: 6.06826	Sterimol/L: 24.6132

Surface and Volume Properties
Accessible surface: 719.671	Positive charged surface: 500.256	Negative charged surface: 219.416	Volume: 371.75
Hydrophobic surface: 572.525	Hydrophilic surface: 147.146

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.