MMsINC Database Search


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MMsINC code: MMs01752561

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)c1ccc(cc1)C

InChI:

InChI=1/C21H20N4O/c1-4-25-20-17(12-16-10-7-14(3)11-18(16)22-20)19(24-25)23-21(26)15-8-5-13(2)6-9-15/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)=86.4542 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.94351	SlogP: 4.73994	Reactive groups: 0

Topological Properties
Globularity: 0.01207	Sterimol/B1: 2.05739	Sterimol/B2: 2.47684	Sterimol/B3: 3.44325
Sterimol/B4: 9.73899	Sterimol/L: 19.029

Surface and Volume Properties
Accessible surface: 640.498	Positive charged surface: 389.477	Negative charged surface: 239.638	Volume: 341.375
Hydrophobic surface: 545.163	Hydrophilic surface: 95.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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.