MMsINC Database Search


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MMsINC code: MMs01008422

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1OC)C=1N=C(Nc2c(N=1)cc(cc2)C(C)C)c1ccncc1

InChI:

InChI=1/C24H24N4O2/c1-15(2)17-5-7-19-20(13-17)27-24(18-6-8-21(29-3)22(14-18)30-4)28-23(26-19)16-9-11-25-12-10-16/h5-15H,1-4H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.939 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.22496	SlogP: 5.1728	Reactive groups: 0

Topological Properties
Globularity: 0.057643	Sterimol/B1: 3.09056	Sterimol/B2: 3.49487	Sterimol/B3: 4.49002
Sterimol/B4: 10.4807	Sterimol/L: 16.5076

Surface and Volume Properties
Accessible surface: 700.334	Positive charged surface: 520.328	Negative charged surface: 180.006	Volume: 394.125
Hydrophobic surface: 588.869	Hydrophilic surface: 111.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.