MMsINC Database Search


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MMsINC code: MMs00258685

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)CNc2nc(ncc2COCC)C)cc1

InChI:

InChI=1/C21H26N4O3/c1-6-28-12-15-10-22-14(3)24-21(15)23-11-19(26)20-13(2)25(4)18-8-7-16(27-5)9-17(18)20/h7-10H,6,11-12H2,1-5H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.811 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -3.47809	SlogP: 4.05064	Reactive groups: 0

Topological Properties
Globularity: 0.167917	Sterimol/B1: 2.42957	Sterimol/B2: 4.8972	Sterimol/B3: 6.65612
Sterimol/B4: 8.4617	Sterimol/L: 17.7644

Surface and Volume Properties
Accessible surface: 710.634	Positive charged surface: 522.38	Negative charged surface: 183.54	Volume: 380.75
Hydrophobic surface: 594.247	Hydrophilic surface: 116.387

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.