MMsINC Database Search


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

MMsINC code: MMs01812376

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

o1c2c(ncnc2NCC(O)C)c2c3c(CCCC3)c(nc12)CC(C)C

InChI:

InChI=1/C20H26N4O2/c1-11(2)8-15-13-6-4-5-7-14(13)16-17-18(26-20(16)24-15)19(23-10-22-17)21-9-12(3)25/h10-12,25H,4-9H2,1-3H3,(H,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0953 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -6.39569	SlogP: 3.64091	Reactive groups: 0

Topological Properties
Globularity: 0.0333879	Sterimol/B1: 2.2925	Sterimol/B2: 2.4264	Sterimol/B3: 4.18113
Sterimol/B4: 8.92457	Sterimol/L: 17.5364

Surface and Volume Properties
Accessible surface: 637.035	Positive charged surface: 484.081	Negative charged surface: 147.015	Volume: 348.75
Hydrophobic surface: 419.495	Hydrophilic surface: 217.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.