MMsINC Database Search


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MMsINC code: MMs01058966

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C24H24N4O/c1-15-12-16(2)23(17(3)13-15)27-22(29)14-19-7-9-20(10-8-19)28-18(4)26-21-6-5-11-25-24(21)28/h5-13H,14H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.372 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -6.31998	SlogP: 4.83535	Reactive groups: 0

Topological Properties
Globularity: 0.0607415	Sterimol/B1: 2.51952	Sterimol/B2: 3.39662	Sterimol/B3: 5.09917
Sterimol/B4: 7.01141	Sterimol/L: 18.7122

Surface and Volume Properties
Accessible surface: 684.108	Positive charged surface: 447.155	Negative charged surface: 236.953	Volume: 387
Hydrophobic surface: 624.759	Hydrophilic surface: 59.349

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.