MMsINC Database Search


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MMsINC code: MMs01868447

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1341 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.2192	SlogP: 3.80662	Reactive groups: 0

Topological Properties
Globularity: 0.00391141	Sterimol/B1: 2.51151	Sterimol/B2: 2.51205	Sterimol/B3: 3.52152
Sterimol/B4: 7.29563	Sterimol/L: 20.4972

Surface and Volume Properties
Accessible surface: 637.685	Positive charged surface: 395.921	Negative charged surface: 231.158	Volume: 334.125
Hydrophobic surface: 545.692	Hydrophilic surface: 91.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.