MMsINC Database Search


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MMsINC code: MMs00081274

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2c(N=1)cccc2)c1ccccc1CC

InChI:

InChI=1/C20H18N4O2/c1-2-12-7-3-6-10-15(12)24-11-16(25)17(18(24)21)19-22-14-9-5-4-8-13(14)20(26)23-19/h3-10H,2,11,21H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6491 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.39736	SlogP: 2.28197	Reactive groups: 1

Topological Properties
Globularity: 0.111308	Sterimol/B1: 2.46581	Sterimol/B2: 3.78916	Sterimol/B3: 6.33254
Sterimol/B4: 6.86953	Sterimol/L: 16.6447

Surface and Volume Properties
Accessible surface: 575.077	Positive charged surface: 345.134	Negative charged surface: 229.943	Volume: 326.25
Hydrophobic surface: 407.88	Hydrophilic surface: 167.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.