MMsINC Database Search


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

MMsINC code: MMs02086094

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCn3c(ccc3)C2c2ccncc2)cc1

InChI:

InChI=1/C20H20N4O2/c1-26-17-6-4-16(5-7-17)22-20(25)24-14-13-23-12-2-3-18(23)19(24)15-8-10-21-11-9-15/h2-12,19H,13-14H2,1H3,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6275 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -2.28923	SlogP: 3.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0892068	Sterimol/B1: 3.29601	Sterimol/B2: 4.63025	Sterimol/B3: 5.52716
Sterimol/B4: 5.76658	Sterimol/L: 16.8876

Surface and Volume Properties
Accessible surface: 598.458	Positive charged surface: 423.197	Negative charged surface: 175.261	Volume: 336.25
Hydrophobic surface: 521.359	Hydrophilic surface: 77.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.