MMsINC Database Search


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

MMsINC code: MMs03161650

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(CCN(C(=O)c1ncc(nc1)C)CCC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C20H26N4O3/c1-15-13-22-18(14-21-15)20(26)24(11-12-27-3)10-9-19(25)23-16(2)17-7-5-4-6-8-17/h4-8,13-14,16H,9-12H2,1-3H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.098 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -1.66729	SlogP: 2.23662	Reactive groups: 0

Topological Properties
Globularity: 0.0482108	Sterimol/B1: 2.29045	Sterimol/B2: 2.96592	Sterimol/B3: 4.18642
Sterimol/B4: 9.45226	Sterimol/L: 19.0865

Surface and Volume Properties
Accessible surface: 686.671	Positive charged surface: 501.425	Negative charged surface: 185.246	Volume: 369.125
Hydrophobic surface: 581.698	Hydrophilic surface: 104.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.