MMsINC Database Search


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MMsINC code: MMs01856852

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc2c(nc3n(nc(NC(=O)c4cc(ccc4)C)c3c2)CCC)cc1

InChI:

InChI=1/C22H22N4O2/c1-4-10-26-21-18(13-16-12-17(28-3)8-9-19(16)23-21)20(25-26)24-22(27)15-7-5-6-14(2)11-15/h5-9,11-13H,4,10H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7321 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.72174	SlogP: 4.83022	Reactive groups: 0

Topological Properties
Globularity: 0.0137494	Sterimol/B1: 1.98992	Sterimol/B2: 2.45707	Sterimol/B3: 3.2261
Sterimol/B4: 11.8209	Sterimol/L: 19.04

Surface and Volume Properties
Accessible surface: 670.712	Positive charged surface: 440.842	Negative charged surface: 220.041	Volume: 367.875
Hydrophobic surface: 571.154	Hydrophilic surface: 99.558

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.