MMsINC Database Search


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MMsINC code: MMs00165738

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C1N2C(=NC(Nc3cc(ccc3C)C)=C1\C=N\c1cc(ccc1C)C)C=CC=C2

InChI:

InChI=1/C25H24N4O/c1-16-8-10-18(3)21(13-16)26-15-20-24(27-22-14-17(2)9-11-19(22)4)28-23-7-5-6-12-29(23)25(20)30/h5-15,27H,1-4H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.02 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.66295	SlogP: 5.27048	Reactive groups: 0

Topological Properties
Globularity: 0.0731141	Sterimol/B1: 3.03085	Sterimol/B2: 4.66015	Sterimol/B3: 5.27145
Sterimol/B4: 9.03229	Sterimol/L: 16.7378

Surface and Volume Properties
Accessible surface: 697.208	Positive charged surface: 410.204	Negative charged surface: 287.004	Volume: 399.625
Hydrophobic surface: 638.009	Hydrophilic surface: 59.199

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.