MMsINC Database Search


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MMsINC code: MMs01861140

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CC(C)C

InChI:

InChI=1/C23H24N4O2/c1-14(2)13-27-22-19(12-16-8-5-7-15(3)20(16)24-22)21(26-27)25-23(28)17-9-6-10-18(11-17)29-4/h5-12,14H,13H2,1-4H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.005 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.61006	SlogP: 5.07622	Reactive groups: 0

Topological Properties
Globularity: 0.0197707	Sterimol/B1: 2.66083	Sterimol/B2: 3.86396	Sterimol/B3: 5.77744
Sterimol/B4: 7.64447	Sterimol/L: 19.3878

Surface and Volume Properties
Accessible surface: 687.927	Positive charged surface: 445.296	Negative charged surface: 231.898	Volume: 382.5
Hydrophobic surface: 582.002	Hydrophilic surface: 105.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.