MMsINC Database Search


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

MMsINC code: MMs00693160

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N1N(C(CC1N(NC(=O)C)c1ccccc1)C)c1ccccc1)C

InChI:

InChI=1/C20H24N4O2/c1-15-14-20(22(21-16(2)25)18-10-6-4-7-11-18)24(17(3)26)23(15)19-12-8-5-9-13-19/h4-13,15,20H,14H2,1-3H3,(H,21,25)/t15-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.899 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.59642	SlogP: 2.9325	Reactive groups: 0

Topological Properties
Globularity: 0.196941	Sterimol/B1: 2.93453	Sterimol/B2: 3.3201	Sterimol/B3: 6.19859
Sterimol/B4: 7.36296	Sterimol/L: 15.2858

Surface and Volume Properties
Accessible surface: 582.38	Positive charged surface: 362.596	Negative charged surface: 219.784	Volume: 348
Hydrophobic surface: 529.727	Hydrophilic surface: 52.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.