MMsINC Database Search


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MMsINC code: MMs01807535

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CC(C)C

InChI:

InChI=1/C24H26N4O3/c1-14(2)13-28-23-20(11-16-8-15(3)6-7-21(16)25-23)22(27-28)26-24(29)17-9-18(30-4)12-19(10-17)31-5/h6-12,14H,13H2,1-5H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.525 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -6.97389	SlogP: 5.08482	Reactive groups: 0

Topological Properties
Globularity: 0.0198385	Sterimol/B1: 2.09098	Sterimol/B2: 3.08879	Sterimol/B3: 3.55534
Sterimol/B4: 12.5206	Sterimol/L: 18.5667

Surface and Volume Properties
Accessible surface: 727.154	Positive charged surface: 498.772	Negative charged surface: 217.72	Volume: 406.25
Hydrophobic surface: 604.797	Hydrophilic surface: 122.357

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.