MMsINC Database Search


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MMsINC code: MMs00216561

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C1N2C(=NC(Nc3cc(ccc3)C)=C1\C=N\c1cc(ccc1)C)C=CC=C2

InChI:

InChI=1/C23H20N4O/c1-16-7-5-9-18(13-16)24-15-20-22(25-19-10-6-8-17(2)14-19)26-21-11-3-4-12-27(21)23(20)28/h3-15,25H,1-2H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.878 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.34201	SlogP: 4.65364	Reactive groups: 0

Topological Properties
Globularity: 0.0490259	Sterimol/B1: 2.12687	Sterimol/B2: 2.49268	Sterimol/B3: 4.7557
Sterimol/B4: 12.2374	Sterimol/L: 17.1037

Surface and Volume Properties
Accessible surface: 660.281	Positive charged surface: 388.192	Negative charged surface: 272.089	Volume: 365.5
Hydrophobic surface: 589.447	Hydrophilic surface: 70.834

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.