MMsINC Database Search


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

MMsINC code: MMs01249106

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O1CCC(n2c3nc4c(nc3c(C(OCC)=O)c2N)cccc4)CC1(C)C

InChI:

InChI=1/C20H24N4O3/c1-4-26-19(25)15-16-18(23-14-8-6-5-7-13(14)22-16)24(17(15)21)12-9-10-27-20(2,3)11-12/h5-8,12H,4,9-11,21H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.243 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -4.63693	SlogP: 3.569	Reactive groups: 0

Topological Properties
Globularity: 0.102302	Sterimol/B1: 2.18414	Sterimol/B2: 3.42671	Sterimol/B3: 4.75234
Sterimol/B4: 11.8355	Sterimol/L: 14.8664

Surface and Volume Properties
Accessible surface: 637.097	Positive charged surface: 423.053	Negative charged surface: 214.045	Volume: 351.375
Hydrophobic surface: 461.061	Hydrophilic surface: 176.036

Pharmacophoric Properties
Hydrogen bond donors: 1	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.