MMsINC Database Search


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MMsINC code: MMs01956559

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC

InChI:

InChI=1/C22H22N4O3/c1-4-10-26-21-18(13-15-12-17(29-3)8-9-19(15)23-21)20(25-26)24-22(27)14-6-5-7-16(11-14)28-2/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)=105.011 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -6.2982	SlogP: 4.5304	Reactive groups: 0

Topological Properties
Globularity: 0.0123014	Sterimol/B1: 2.03875	Sterimol/B2: 2.4582	Sterimol/B3: 3.23486
Sterimol/B4: 12.1691	Sterimol/L: 20.0569

Surface and Volume Properties
Accessible surface: 684.677	Positive charged surface: 473.685	Negative charged surface: 201.445	Volume: 373
Hydrophobic surface: 574.956	Hydrophilic surface: 109.721

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.