MMsINC Database Search


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MMsINC code: MMs01036627

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCc2c(c3c(nc2C)n(nc3C)C)C)cc1)CC

InChI:

InChI=1/C22H26N4O3/c1-6-29-22(28)16-7-9-17(10-8-16)24-19(27)12-11-18-13(2)20-15(4)25-26(5)21(20)23-14(18)3/h7-10H,6,11-12H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.65 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -5.26355	SlogP: 4.00073	Reactive groups: 0

Topological Properties
Globularity: 0.0260602	Sterimol/B1: 2.82616	Sterimol/B2: 3.79656	Sterimol/B3: 4.51551
Sterimol/B4: 5.46932	Sterimol/L: 23.061

Surface and Volume Properties
Accessible surface: 717.638	Positive charged surface: 486.665	Negative charged surface: 224.726	Volume: 386.125
Hydrophobic surface: 591.587	Hydrophilic surface: 126.051

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.