MMsINC Database Search


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MMsINC code: MMs02602747

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O1c2c(cc(cc2C)C)/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O/c1-14-6-8-19(9-7-14)22-13-21(20-11-15(2)10-16(3)23(20)29-22)27-28-24-25-17(4)12-18(5)26-24/h6-13H,1-5H3,(H,25,26,28)/b27-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.565 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -7.4041	SlogP: 5.2684	Reactive groups: 0

Topological Properties
Globularity: 0.0127462	Sterimol/B1: 2.43826	Sterimol/B2: 2.70196	Sterimol/B3: 2.85458
Sterimol/B4: 12.1406	Sterimol/L: 17.226

Surface and Volume Properties
Accessible surface: 718.73	Positive charged surface: 441.349	Negative charged surface: 277.381	Volume: 391.375
Hydrophobic surface: 659.304	Hydrophilic surface: 59.426

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.