MMsINC Database Search


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MMsINC code: MMs01698119

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1ccccc1CC)c1nc(n(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N4O/c1-2-17-11-9-10-16-20(17)24-23(28)21-25-22(18-12-5-3-6-13-18)27(26-21)19-14-7-4-8-15-19/h3-16H,2H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.033 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.86441	SlogP: 4.74897	Reactive groups: 0

Topological Properties
Globularity: 0.0293886	Sterimol/B1: 2.87166	Sterimol/B2: 3.43879	Sterimol/B3: 3.58213
Sterimol/B4: 8.20422	Sterimol/L: 17.5563

Surface and Volume Properties
Accessible surface: 642.441	Positive charged surface: 363.097	Negative charged surface: 279.344	Volume: 364.75
Hydrophobic surface: 556.72	Hydrophilic surface: 85.721

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.