MMsINC Database Search


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MMsINC code: MMs01851537

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC

InChI:

InChI=1/C21H20N4O2/c1-4-25-20-17(12-14-9-8-13(2)10-18(14)22-20)19(24-25)23-21(26)15-6-5-7-16(11-15)27-3/h5-12H,4H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4319 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.51997	SlogP: 4.44012	Reactive groups: 0

Topological Properties
Globularity: 0.0106351	Sterimol/B1: 2.05713	Sterimol/B2: 2.50092	Sterimol/B3: 3.43896
Sterimol/B4: 9.54618	Sterimol/L: 20.2456

Surface and Volume Properties
Accessible surface: 645.838	Positive charged surface: 420.524	Negative charged surface: 215.138	Volume: 347.25
Hydrophobic surface: 543.624	Hydrophilic surface: 102.214

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.