MMsINC Database Search


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

MMsINC code: MMs01036511

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCCC)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C20H24N4O/c1-4-5-11-21-20(25)12-17-14(2)22-19-13-18(23-24(19)15(17)3)16-9-7-6-8-10-16/h6-10,13H,4-5,11-12H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0974 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.72022	SlogP: 4.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0419699	Sterimol/B1: 2.80196	Sterimol/B2: 3.43506	Sterimol/B3: 4.89696
Sterimol/B4: 7.00011	Sterimol/L: 21.0727

Surface and Volume Properties
Accessible surface: 643.33	Positive charged surface: 407.992	Negative charged surface: 235.338	Volume: 345.625
Hydrophobic surface: 549.956	Hydrophilic surface: 93.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.